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

• ChemBase ID: 26740
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C21H28N2O3S/c1-21(2,3)12-6-8-14-17(10-12)27-19(22)18(14)20(24)23-15-9-7-13(25-4)11-16(15)26-5/h7,9,11-12H,6,8,10,22H2,1-5H3,(H,23,24)
• InChIKey: RGMCWRNFVPOZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422638
• PubChem SID: 160990047
• PubChem CID: 4494510

CALCULATED PROPERTIES

• Acid pKa: 10.818743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.42064
• LogD (pH = 7.4): 5.4204903
• Log P: 5.4206476
• Molar Refractivity: 111.0776 cm^3
• Polarizability: 41.620327 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false