methyl 4-{14-oxo-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl}benzoate

• ChemBase ID: 190425
• Molecular Formular: C27H21N3O3S
• Molecular Mass: 467.53894
• Monoisotopic Mass: 467.13036255
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1ccccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H21N3O3S/c1-33-26(32)17-11-13-18(14-12-17)29-25(31)22-15-20-19-9-5-6-10-21(19)28-23(20)24(30(22)27(29)34)16-7-3-2-4-8-16/h2-14,22,24,28H,15H2,1H3
• InChIKey: NTOSEONFBFZTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{14-oxo-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl}benzoate
• IUPAC Traditional name: methyl 4-{14-oxo-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl}benzoate

Database IDs

• PubChem SID: 164246335
• PubChem CID: 5134184

CALCULATED PROPERTIES

• Acid pKa: 13.244777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.327758
• LogD (pH = 7.4): 5.3277574
• Log P: 5.327758
• Molar Refractivity: 133.5476 cm^3
• Polarizability: 52.67524 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds