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

• ChemBase ID: 26598
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NC1CCCC1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NC1CCCC1)N
• InChI: InChI=1S/C15H22N2OS/c1-9-6-7-11-12(8-9)19-14(16)13(11)15(18)17-10-4-2-3-5-10/h9-10H,2-8,16H2,1H3,(H,17,18)
• InChIKey: CIHLDIUSCNHWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422649
• PubChem SID: 160989905
• PubChem CID: 4470092

CALCULATED PROPERTIES

• Acid pKa: 15.944503
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0414853
• LogD (pH = 7.4): 4.0414886
• Log P: 4.0414886
• Molar Refractivity: 79.3813 cm^3
• Polarizability: 29.759588 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