N'-[(3Z)-2-oxo-1-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]thiophene-2-carbohydrazide

• ChemBase ID: 191364
• Molecular Formular: C25H23N5O3S
• Molecular Mass: 473.54682
• Monoisotopic Mass: 473.15216062
• SMILES: N1(C(=O)/C(=N\NC(=O)c2sccc2)/c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C(c1cccs1)N/N=C\1/c2ccccc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H23N5O3S/c31-22-9-3-7-19-17-11-16(13-29(19)22)12-28(14-17)15-30-20-6-2-1-5-18(20)23(25(30)33)26-27-24(32)21-8-4-10-34-21/h1-10,16-17H,11-15H2,(H,27,32)/b26-23-
• InChIKey: PGDAYCIYRJXRNC-RWEWTDSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3Z)-2-oxo-1-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]thiophene-2-carbohydrazide
• IUPAC Traditional name: N'-[(3Z)-2-oxo-1-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}indol-3-ylidene]thiophene-2-carbohydrazide

Database IDs

• PubChem SID: 164247274
• PubChem CID: 6571716

CALCULATED PROPERTIES

• Acid pKa: 10.315605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8263552
• LogD (pH = 7.4): 1.9687552
• Log P: 2.047648
• Molar Refractivity: 131.1378 cm^3
• Polarizability: 48.483864 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds