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

• ChemBase ID: 26587
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C17H20N2O3S/c1-21-10-7-8-12(13(9-10)22-2)19-17(20)15-11-5-3-4-6-14(11)23-16(15)18/h7-9H,3-6,18H2,1-2H3,(H,19,20)
• InChIKey: SQELACYAWAUTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422635
• PubChem SID: 160989894
• PubChem CID: 25218950

CALCULATED PROPERTIES

• Acid pKa: 10.820593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1019864
• LogD (pH = 7.4): 4.101837
• Log P: 4.1019936
• Molar Refractivity: 92.9043 cm^3
• Polarizability: 34.2738 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false