2-amino-N-(2,5-dichlorophenyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide

• ChemBase ID: 26718
• Molecular Formular: C16H16Cl2N2OS
• Molecular Mass: 355.28204
• Monoisotopic Mass: 354.0360395
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1c(N)sc2c1CCCCC2)Cl
• InChI: InChI=1S/C16H16Cl2N2OS/c17-9-6-7-11(18)12(8-9)20-16(21)14-10-4-2-1-3-5-13(10)22-15(14)19/h6-8H,1-5,19H2,(H,20,21)
• InChIKey: LWYLJJWWXFUUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2,5-dichlorophenyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(2,5-dichlorophenyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
• Synonyms: 2-Amino-N-(2,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03944689
• PubChem SID: 160990025
• PubChem CID: 4514007

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 9.765164
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.0699706
• LogD (pH = 7.4): 6.068218
• Log P: 6.0699944
• Molar Refractivity: 94.1885 cm^3
• Polarizability: 34.85608 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false