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

• ChemBase ID: 26544
• Molecular Formular: C16H17ClN2OS
• Molecular Mass: 320.83698
• Monoisotopic Mass: 320.07501185
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)Cl)N
• InChI: InChI=1S/C16H17ClN2OS/c1-9-2-7-12-13(8-9)21-15(18)14(12)16(20)19-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8,18H2,1H3,(H,19,20)
• InChIKey: XUAYVVKGMFDGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176994
• PubChem SID: 160989851
• PubChem CID: 3119674

CALCULATED PROPERTIES

• Acid pKa: 11.420706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3083982
• LogD (pH = 7.4): 5.3083606
• Log P: 5.3084
• Molar Refractivity: 89.3313 cm^3
• Polarizability: 32.931065 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