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

• ChemBase ID: 26734
• Molecular Formular: C16H16Cl2N2OS
• Molecular Mass: 355.28204
• Monoisotopic Mass: 354.0360395
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1cc(Cl)ccc1Cl)N
• InChI: InChI=1S/C16H16Cl2N2OS/c1-8-2-4-10-13(6-8)22-15(19)14(10)16(21)20-12-7-9(17)3-5-11(12)18/h3,5,7-8H,2,4,6,19H2,1H3,(H,20,21)
• InChIKey: VZYGNZJPKGBBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944687
• PubChem SID: 160990041
• PubChem CID: 4514005

CALCULATED PROPERTIES

• Acid pKa: 9.763685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.9124207
• LogD (pH = 7.4): 5.9106627
• Log P: 5.9124446
• Molar Refractivity: 94.1361 cm^3
• Polarizability: 34.856068 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