3-chloro-6-ethyl-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 27151
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(sc2c(c1Cl)ccc(c2)CC)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1Cl)ccc(c2)CC
• InChI: InChI=1S/C11H11ClN2OS/c1-2-6-3-4-7-8(5-6)16-10(9(7)12)11(15)14-13/h3-5H,2,13H2,1H3,(H,14,15)
• InChIKey: OVGOKWDEFIKZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-ethyl-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3-chloro-6-ethyl-1-benzothiophene-2-carbohydrazide
• Synonyms: 3-Chloro-6-ethyl-1-benzothiophene-2-carbohydrazide

Database IDs

• CAS Number: 351000-82-3
• MDL Number: MFCD01924130
• PubChem SID: 160990458
• PubChem CID: 2757502

CALCULATED PROPERTIES

• Acid pKa: 12.799443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0973916
• LogD (pH = 7.4): 3.0979013
• Log P: 3.0979095
• Molar Refractivity: 67.1917 cm^3
• Polarizability: 26.28083 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false