2-amino-N-cyclopentyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26597
• Molecular Formular: C14H20N2OS
• Molecular Mass: 264.3864
• Monoisotopic Mass: 264.12963427
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)NC1CCCC1
• InChI: InChI=1S/C14H20N2OS/c15-13-12(10-7-3-4-8-11(10)18-13)14(17)16-9-5-1-2-6-9/h9H,1-8,15H2,(H,16,17)
• InChIKey: QAGLYPZARQJAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclopentyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-cyclopentyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-cyclopentyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422648
• PubChem SID: 160989904
• PubChem CID: 3312700

CALCULATED PROPERTIES

• Acid pKa: 15.950919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7544663
• LogD (pH = 7.4): 3.7544696
• Log P: 3.7544696
• Molar Refractivity: 74.8327 cm^3
• Polarizability: 27.922956 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