(2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine supplier

Name
(2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine
EINECS
CAS No. 110143-57-2
Article Data1
CAS DataBase
Density 1.26 g/cm³
Solubility
Melting Point
Formula C₂₁H₂₆N₂O₃S₂
Boiling Point 644.4 °C at 760 mmHg
Molecular Weight 418.581
Flash Point 343.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,4-Thiazepine,benzenebutanoic acid deriv.;(2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine;
PSA 120.97000
LogP 3.89460

(2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine Specification

The IUPAC name of (2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine is ethyl (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate. With the CAS registry number 110143-57-2, it is also named as [2S-[2a,6b(R*)]]-alpha-[[Hexahydro-5-oxo-2-(2-thienyl)-1,4-thiazepin-6-yl]amino]-benzenebutanoic acid ethyl ester. In addition, its molecular formula about this chemical is C₂₁H₂₆N₂O₃S₂ and the molecular weight is 418.57.

The other characteristics of (2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine can be summarized as: (1)ACD/LogP: 3.33; (2)ACD/LogD (pH 5.5): 3.32; (3)ACD/LogD (pH 7.4): 3.33; (4)#H bond acceptors: 5; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 9; (7)Polar Surface Area: 120.97Å²; (8)Index of Refraction: 1.614; (9)Molar Refractivity: 115.72 cm³; (10)Molar Volume: 331.9 cm³; (11)Polarizability: 45.87x10^-24cm³; (12)Surface Tension: 55.7 dyne/cm; (13)Enthalpy of Vaporization: 95.07 kJ/mol; (14)Boiling Point: 644.4 °C at 760 mmHg; (15)Vapour Pressure: 1.7E-16 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)C(CCc1ccccc1)NC2CSC(CNC2=O)c3cccs3
(2)InChI: InChI=1/C21H26N2O3S2/c1-2-26-21(25)16(11-10-15-7-4-3-5-8-15)23-17-14-28-19(13-22-20(17)24)18-9-6-12-27-18/h3-9,12,16-17,19,23H,2,10-11,13-14H2,1H3,(H,22,24)/t16-,17-,19-/m0/s1
(3)InChIKey: MNASKBKMMDZKHG-LNLFQRSKBS
(4)Std. InChI: InChI=1S/C21H26N2O3S2/c1-2-26-21(25)16(11-10-15-7-4-3-5-8-15)23-17-14-28-19(13-22-20(17)24)18-9-6-12-27-18/h3-9,12,16-17,19,23H,2,10-11,13-14H2,1H3,(H,22,24)/t16-,17-,19-/m0/s1
(5)Std. InChIKey: MNASKBKMMDZKHG-LNLFQRSKSA-N

Product Name

(2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine

(2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine Specification

Related Products

Hot Products