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

• ChemBase ID: 26543
• Molecular Formular: C15H15ClN2OS
• Molecular Mass: 306.8104
• Monoisotopic Mass: 306.05936179
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C15H15ClN2OS/c16-9-5-7-10(8-6-9)18-15(19)13-11-3-1-2-4-12(11)20-14(13)17/h5-8H,1-4,17H2,(H,18,19)
• InChIKey: VVPQBUDAEUZLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176767
• PubChem SID: 160989850
• PubChem CID: 785625

CALCULATED PROPERTIES

• Acid pKa: 11.422179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.021379
• LogD (pH = 7.4): 5.021342
• Log P: 5.021381
• Molar Refractivity: 84.7827 cm^3
• Polarizability: 31.09601 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false