3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 40842
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c1(c(c2c(s1)cccc2)n1cccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1n1cccc1)cccc2
• InChI: InChI=1S/C13H11N3OS/c14-15-13(17)12-11(16-7-3-4-8-16)9-5-1-2-6-10(9)18-12/h1-8H,14H2,(H,15,17)
• InChIKey: OLGOTFKDOTUCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3-(pyrrol-1-yl)-1-benzothiophene-2-carbohydrazide
• Synonyms: 3-(1H-Pyrrol-1-yl)-1-benzothiophene-2-carbohydrazide

Database IDs

• CAS Number: 107363-01-9
• MDL Number: MFCD06200944
• PubChem SID: 162045605
• PubChem CID: 2763674

CALCULATED PROPERTIES

• Acid pKa: 15.314049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0984395
• LogD (pH = 7.4): 2.0990918
• Log P: 2.0991
• Molar Refractivity: 82.4971 cm^3
• Polarizability: 28.751514 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 132 °C; 129-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%