2-amino-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26573
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C16H18N2O2S/c1-20-11-6-4-5-10(9-11)18-16(19)14-12-7-2-3-8-13(12)21-15(14)17/h4-6,9H,2-3,7-8,17H2,1H3,(H,18,19)
• InChIKey: QFNPOLNDQKHYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422614
• PubChem SID: 160989880
• PubChem CID: 25218947

CALCULATED PROPERTIES

• Acid pKa: 11.422212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2596617
• LogD (pH = 7.4): 4.259626
• Log P: 4.259665
• Molar Refractivity: 86.4411 cm^3
• Polarizability: 31.737768 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false