4H-thieno[3,2-b]pyrrole-5-carbohydrazide

• ChemBase ID: 54334
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: s1ccc2c1cc([nH]2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C7H7N3OS/c8-10-7(11)5-3-6-4(9-5)1-2-12-6/h1-3,9H,8H2,(H,10,11)
• InChIKey: LZERMXJDKQVOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-thieno[3,2-b]pyrrole-5-carbohydrazide
• IUPAC Traditional name: 4H-thieno[3,2-b]pyrrole-5-carbohydrazide
• Synonyms: 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD04208027
• PubChem SID: 162059097
• PubChem CID: 771429

CALCULATED PROPERTIES

• Acid pKa: 11.465795
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.43142468
• LogD (pH = 7.4): 0.43267247
• Log P: 0.43272159
• Molar Refractivity: 47.4744 cm^3
• Polarizability: 18.473745 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%