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

• ChemBase ID: 26638
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCC2)NC1CCCCC1
• InChI: InChI=1S/C16H24N2OS/c17-15-14(12-9-5-2-6-10-13(12)20-15)16(19)18-11-7-3-1-4-8-11/h11H,1-10,17H2,(H,18,19)
• InChIKey: VDVQSYPEPJEGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422676
• PubChem SID: 160989945
• PubChem CID: 4351595

CALCULATED PROPERTIES

• Acid pKa: 15.95096
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6436033
• LogD (pH = 7.4): 4.643607
• Log P: 4.643607
• Molar Refractivity: 84.0347 cm^3
• Polarizability: 31.597292 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