N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-9H-xanthene-9-carboxamide

• ChemBase ID: 194053
• Molecular Formular: C26H23N3O3S
• Molecular Mass: 457.54412
• Monoisotopic Mass: 457.14601261
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)C4c5c(Oc6c4cccc6)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C26H23N3O3S/c30-23-11-5-8-20-17-12-16(14-29(20)23)13-28(15-17)26(33)27-25(31)24-18-6-1-3-9-21(18)32-22-10-4-2-7-19(22)24/h1-11,16-17,24H,12-15H2,(H,27,31,33)/t16-,17-/m1/s1
• InChIKey: SSBCVXDAJYUKNR-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-9H-xanthene-9-carboxamide
• IUPAC Traditional name: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-9H-xanthene-9-carboxamide

Database IDs

• PubChem SID: 164249963
• PubChem CID: 16398228

CALCULATED PROPERTIES

• Acid pKa: 9.68709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9131646
• LogD (pH = 7.4): 2.9109814
• Log P: 2.9131925
• Molar Refractivity: 132.3019 cm^3
• Polarizability: 50.024616 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds