N-(2-{[4-(chloromethyl)phenyl]formohydrazido}-2-oxoethyl)-4-methylthiophene-2-carboxamide

• ChemBase ID: 81688
• Molecular Formular: C16H16ClN3O3S
• Molecular Mass: 365.83454
• Monoisotopic Mass: 365.06009007
• SMILES: s1c(cc(c1)C)C(=O)NCC(=O)NNC(=O)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)NNC(=O)CNC(=O)c1scc(c1)C
• InChI: InChI=1S/C16H16ClN3O3S/c1-10-6-13(24-9-10)16(23)18-8-14(21)19-20-15(22)12-4-2-11(7-17)3-5-12/h2-6,9H,7-8H2,1H3,(H,18,23)(H,19,21)(H,20,22)
• InChIKey: YPRHLLNIXLUHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[4-(chloromethyl)phenyl]formohydrazido}-2-oxoethyl)-4-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(2-{[4-(chloromethyl)phenyl]formohydrazido}-2-oxoethyl)-4-methylthiophene-2-carboxamide
• Synonyms: N2-(2-{2-[4-(chloromethyl)benzoyl]hydrazino}-2-oxoethyl)-4-methylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00096542
• PubChem SID: 162068807
• PubChem CID: 2777622

CALCULATED PROPERTIES

• Acid pKa: 9.370749
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9968209
• LogD (pH = 7.4): 1.9927814
• Log P: 1.9968728
• Molar Refractivity: 93.2743 cm^3
• Polarizability: 34.694756 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true