2-chloro-N'-[3-(3-methylthiophen-2-yl)prop-2-enoyl]acetohydrazide

• ChemBase ID: 81627
• Molecular Formular: C10H11ClN2O2S
• Molecular Mass: 258.72454
• Monoisotopic Mass: 258.02297628
• SMILES: s1c(c(cc1)C)/C=C/C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)/C=C/c1sccc1C
• InChI: InChI=1S/C10H11ClN2O2S/c1-7-4-5-16-8(7)2-3-9(14)12-13-10(15)6-11/h2-5H,6H2,1H3,(H,12,14)(H,13,15)
• InChIKey: UIVDXUGTDHQRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[3-(3-methylthiophen-2-yl)prop-2-enoyl]acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-[3-(3-methylthiophen-2-yl)prop-2-enoyl]acetohydrazide
• Synonyms: N'1-(2-chloroacetyl)-3-(3-methyl-2-thienyl)prop-2-enohydrazide

Database IDs

• MDL Number: MFCD00122307
• PubChem SID: 162068746
• PubChem CID: 5708849

CALCULATED PROPERTIES

• Acid pKa: 8.114172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7024066
• LogD (pH = 7.4): 1.6359316
• Log P: 1.7033409
• Molar Refractivity: 64.4323 cm^3
• Polarizability: 24.131721 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true