2-amino-N-cyclohexyl-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide

• ChemBase ID: 26639
• Molecular Formular: C17H26N2OS
• Molecular Mass: 306.46614
• Monoisotopic Mass: 306.17658446
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCCC2)NC1CCCCC1
• InChI: InChI=1S/C17H26N2OS/c18-16-15(17(20)19-12-8-4-3-5-9-12)13-10-6-1-2-7-11-14(13)21-16/h12H,1-11,18H2,(H,19,20)
• InChIKey: IGYIFYCSJCBJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclohexyl-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-cyclohexyl-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide
• Synonyms: 2-Amino-N-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422677
• PubChem SID: 160989946
• PubChem CID: 17371232

CALCULATED PROPERTIES

• Acid pKa: 15.950961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.088172
• LogD (pH = 7.4): 5.088176
• Log P: 5.088176
• Molar Refractivity: 88.6357 cm^3
• Polarizability: 33.435886 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false