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

• ChemBase ID: 26758
• Molecular Formular: C15H14Cl2N2OS
• Molecular Mass: 341.25546
• Monoisotopic Mass: 340.02038944
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1c(N)sc2c1CCCC2)Cl
• InChI: InChI=1S/C15H14Cl2N2OS/c16-8-5-6-10(17)11(7-8)19-15(20)13-9-3-1-2-4-12(9)21-14(13)18/h5-7H,1-4,18H2,(H,19,20)
• InChIKey: XBHQCKQTWWWHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944685
• PubChem SID: 160990065
• PubChem CID: 4513869

CALCULATED PROPERTIES

• Acid pKa: 9.765158
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.625402
• LogD (pH = 7.4): 5.6236496
• Log P: 5.6254253
• Molar Refractivity: 89.5875 cm^3
• Polarizability: 33.02617 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