Product Name

  • Name

    3-[[[4-(Acetylamino)phenyl]thio]methyl]-5-amino-4-cyano-2-thiophenecarboxylic acid ethyl ester

  • EINECS
  • CAS No. 1180837-73-3
  • Density 1.381 g/cm3
  • Solubility
  • Melting Point
  • Formula C17H17N3O3S2
  • Boiling Point 672.366 °C at 760 mmHg
  • Molecular Weight 375.47
  • Flash Point 360.434 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 1180837-73-3 (3-[[[4-(Acetylamino)phenyl]thio]methyl]-5-amino-4-cyano-2-thiophenecarboxylic acid ethyl ester)
  • Hazard Symbols
  • Synonyms ethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-5-amino-4-cyanothiophene-2-carboxylate;3-[[[4-(Acetylamino)phenyl]thio]methyl]-5-amino-4-cyano-2-thiophenecarboxylic acid ethyl ester;2-Thiophenecarboxylic acid, 3-[[[4-(acetylamino)phenyl]thio]methyl]-5-amino-4-cyano-, ethyl ester
  • PSA 162.24000
  • LogP 4.86008

3-[[[4-(Acetylamino)phenyl]thio]methyl]-5-amino-4-cyano-2-thiophenecarboxylic acid ethyl ester Specification

The 3-[[[4-(Acetylamino)phenyl]thio]methyl]-5-amino-4-cyano-2-thiophenecarboxylic acid ethyl ester with the CAS number 1180837-73-3 is also called 2-Thiophenecarboxylicacid, 3-[[[4-(acetylamino)phenyl]thio]methyl]-5-amino-4-cyano-, ethyl ester. The systematic name is ethyl 3-({[4-(acetylamino)phenyl]sulfanyl}methyl)-5-amino-4-cyanothiophene-2-carboxylate. Its molecular formula is C17H17N3O3S2.

The properties of the chemical are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 6; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 158.75 Å2; (7)Index of Refraction: 1.65; (8)Molar Refractivity: 99.197 cm3; (9)Molar Volume: 271.979 cm3; (10)olarizability: 39.325×10-24cm3; (11)Surface Tension: 69.784 dyne/cm; (12)Enthalpy of Vaporization: 98.769 kJ/mol; (13)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(c(sc1N)C(=O)OCC)CSc2ccc(NC(=O)C)cc2
(2)InChI: InChI=1/C17H17N3O3S2/c1-3-23-17(22)15-14(13(8-18)16(19)25-15)9-24-12-6-4-11(5-7-12)20-10(2)21/h4-7H,3,9,19H2,1-2H3,(H,20,21)
(3)InChIKey: FSLBTHYKXMJDTR-UHFFFAOYAF

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