8-methyl-8H-thieno[2,3-b]indole-2-carbohydrazide

• ChemBase ID: 251199
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c12c(cc(s2)C(=O)NN)c2c(n1C)cccc2
• Canonical SMILES: NNC(=O)c1cc2c(s1)n(c1c2cccc1)C
• InChI: InChI=1S/C12H11N3OS/c1-15-9-5-3-2-4-7(9)8-6-10(11(16)14-13)17-12(8)15/h2-6H,13H2,1H3,(H,14,16)
• InChIKey: TZGRWWQZRJIPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8H-thieno[2,3-b]indole-2-carbohydrazide
• IUPAC Traditional name: 8-methylthieno[2,3-b]indole-2-carbohydrazide
• Synonyms: 8-methyl-8H-thieno[2,3-b]indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD04124307
• PubChem SID: 164307109
• PubChem CID: 1474902

CALCULATED PROPERTIES

• Acid pKa: 14.59246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.136238
• LogD (pH = 7.4): 2.1369028
• Log P: 2.1369112
• Molar Refractivity: 67.7458 cm^3
• Polarizability: 27.05929 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%