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

• ChemBase ID: 26737
• Molecular Formular: C19H22Cl2N2OS
• Molecular Mass: 397.36178
• Monoisotopic Mass: 396.08298969
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C19H22Cl2N2OS/c1-19(2,3)10-4-6-12-15(8-10)25-17(22)16(12)18(24)23-14-7-5-11(20)9-13(14)21/h5,7,9-10H,4,6,8,22H2,1-3H3,(H,23,24)
• InChIKey: QDVVAQXXBAOJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03945432
• PubChem SID: 160990044
• PubChem CID: 3269500

CALCULATED PROPERTIES

• Acid pKa: 10.127929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.9440684
• LogD (pH = 7.4): 6.9433084
• Log P: 6.9440794
• Molar Refractivity: 107.7608 cm^3
• Polarizability: 40.35545 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false