2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxamide

• ChemBase ID: 26247
• Molecular Formular: C11H8Cl2N2OS
• Molecular Mass: 287.16502
• Monoisotopic Mass: 285.97343925
• SMILES: c1(c(csc1N)c1c(cc(cc1)Cl)Cl)C(=O)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1csc(c1C(=O)N)N
• InChI: InChI=1S/C11H8Cl2N2OS/c12-5-1-2-6(8(13)3-5)7-4-17-11(15)9(7)10(14)16/h1-4H,15H2,(H2,14,16)
• InChIKey: HOLTYZQOLPJTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxamide
• Synonyms: 2-Amino-4-(2,4-dichlorophenyl)thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD02854997
• PubChem SID: 160989554
• PubChem CID: 16783246

CALCULATED PROPERTIES

• Acid pKa: 15.454315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4467127
• LogD (pH = 7.4): 3.4467127
• Log P: 3.4467127
• Molar Refractivity: 70.8483 cm^3
• Polarizability: 27.69398 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false