2-amino-N-(4-chlorophenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase ID: 26542
• Molecular Formular: C14H13ClN2OS
• Molecular Mass: 292.78382
• Monoisotopic Mass: 292.04371173
• SMILES: c1(c(sc2c1CCC2)N)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C14H13ClN2OS/c15-8-4-6-9(7-5-8)17-14(18)12-10-2-1-3-11(10)19-13(12)16/h4-7H,1-3,16H2,(H,17,18)
• InChIKey: JVHLUOYATQMKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-chlorophenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(4-chlorophenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• Synonyms: 2-Amino-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD01176829
• PubChem SID: 160989849
• PubChem CID: 722804

CALCULATED PROPERTIES

• Acid pKa: 11.421964
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5768104
• LogD (pH = 7.4): 4.576773
• Log P: 4.5768123
• Molar Refractivity: 80.1817 cm^3
• Polarizability: 29.26221 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false