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

• ChemBase ID: 26752
• Molecular Formular: C17H18Cl2N2OS
• Molecular Mass: 369.30862
• Monoisotopic Mass: 368.05168957
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1Cl)Cl)N
• InChI: InChI=1S/C17H18Cl2N2OS/c1-2-9-3-5-11-14(7-9)23-16(20)15(11)17(22)21-13-6-4-10(18)8-12(13)19/h4,6,8-9H,2-3,5,7,20H2,1H3,(H,21,22)
• InChIKey: SVNSXMIBXXCPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03945479
• PubChem SID: 160990059
• PubChem CID: 3274167

CALCULATED PROPERTIES

• Acid pKa: 10.1281805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.3570023
• LogD (pH = 7.4): 6.3562427
• Log P: 6.357013
• Molar Refractivity: 98.7371 cm^3
• Polarizability: 36.68914 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