2-chloro-N'-[4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]acetohydrazide

• ChemBase ID: 81648
• Molecular Formular: C12H12ClN3O2S
• Molecular Mass: 297.76058
• Monoisotopic Mass: 297.03387532
• SMILES: s1c(c(n2cccc2)c(c1)C)C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1scc(c1n1cccc1)C
• InChI: InChI=1S/C12H12ClN3O2S/c1-8-7-19-11(10(8)16-4-2-3-5-16)12(18)15-14-9(17)6-13/h2-5,7H,6H2,1H3,(H,14,17)(H,15,18)
• InChIKey: OEBFVBAWCGNKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-[4-methyl-3-(pyrrol-1-yl)thiophene-2-carbonyl]acetohydrazide
• Synonyms: N'2-(2-chloroacetyl)-4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD00178070
• PubChem SID: 162068767
• PubChem CID: 2777572

CALCULATED PROPERTIES

• Acid pKa: 8.269708
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7124158
• LogD (pH = 7.4): 1.662314
• Log P: 1.7131
• Molar Refractivity: 84.439 cm^3
• Polarizability: 28.361618 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true