Product Name

Benzenepropanoic acid, a-[(aminocarbonyl)thio]-4-[2-(5-ethyl-2-pyridinyl)ethoxy]-,ethyl ester Specification

The Benzenepropanoic acid, a-[(aminocarbonyl)thio]-4-[2-(5-ethyl-2-pyridinyl)ethoxy]-,ethyl ester, with the CAS registry number 868754-41-0, has the systematic name of ethyl 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propanoate. And the molecular formula of this chemical is C21H26N2O4S. It belongs to the following product categories: Amines; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals.

The physical properties of Benzenepropanoic acid, a-[(aminocarbonyl)thio]-4-[2-(5-ethyl-2-pyridinyl)ethoxy]-,ethyl ester are as following: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 4.05; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 12; (8)Polar Surface Area: 116.81 Å2; (9)Index of Refraction: 1.579; (10)Molar Refractivity: 111.06 cm3; (11)Molar Volume: 334.1 cm3; (12)Polarizability: 44.03×10-24cm3; (13)Surface Tension: 50.1 dyne/cm; (14)Density: 1.204 g/cm3; (15)Flash Point: 306 °C; (16)Enthalpy of Vaporization: 87.06 kJ/mol; (17)Boiling Point: 582.3 °C at 760 mmHg; (18)Vapour Pressure: 1.5E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCc1ccc(nc1)CCOc2ccc(cc2)CC(C(=O)OCC)SC(=O)N
(2)InChI: InChI=1/C21H26N2O4S/c1-3-15-5-8-17(23-14-15)11-12-27-18-9-6-16(7-10-18)13-19(28-21(22)25)20(24)26-4-2/h5-10,14,19H,3-4,11-13H2,1-2H3,(H2,22,25)
(3)InChIKey: ITXRIKOYRWVLAY-UHFFFAOYAZ

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