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

• ChemBase ID: 26537
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)Nc1ccccc1
• InChI: InChI=1S/C15H16N2OS/c16-14-13(11-8-4-5-9-12(11)19-14)15(18)17-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2,(H,17,18)
• InChIKey: LQUUHYBNHKLHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-amino-N-phenyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide; 2-Amino-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD00425447
• PubChem SID: 160989844
• PubChem CID: 958677

CALCULATED PROPERTIES

• Acid pKa: 11.845005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4173346
• LogD (pH = 7.4): 4.417321
• Log P: 4.417336
• Molar Refractivity: 79.9779 cm^3
• Polarizability: 29.209255 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