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

• ChemBase ID: 81164
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: n1(c2c(C(=O)NNC(=O)CCl)scc2)cccc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1sccc1n1cccc1
• InChI: InChI=1S/C11H10ClN3O2S/c12-7-9(16)13-14-11(17)10-8(3-6-18-10)15-4-1-2-5-15/h1-6H,7H2,(H,13,16)(H,14,17)
• InChIKey: KATGDVHZMGWOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120709
• PubChem SID: 162068283
• PubChem CID: 2777007

CALCULATED PROPERTIES

• Acid pKa: 8.070594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2448183
• LogD (pH = 7.4): 1.1684911
• Log P: 1.2459
• Molar Refractivity: 79.3978 cm^3
• Polarizability: 26.615675 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true