methyl 4-(4-chlorophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate

• ChemBase ID: 36923
• Molecular Formular: C15H11ClN2O3S
• Molecular Mass: 334.77744
• Monoisotopic Mass: 334.0178909
• SMILES: c1(c(NC(=O)CC#N)scc1c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H11ClN2O3S/c1-21-15(20)13-11(9-2-4-10(16)5-3-9)8-22-14(13)18-12(19)6-7-17/h2-5,8H,6H2,1H3,(H,18,19)
• InChIKey: LSKOTDRVGQOQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chlorophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-(4-chlorophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate
• Synonyms: Methyl 4-(4-chlorophenyl)-2-[(cyanoacetyl)amino]-thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03391425
• PubChem SID: 161000230
• PubChem CID: 4990120

CALCULATED PROPERTIES

• Acid pKa: 9.927346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.012303
• LogD (pH = 7.4): 4.011095
• Log P: 4.0123186
• Molar Refractivity: 84.4764 cm^3
• Polarizability: 32.84939 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false