(15S)-13-ethyl-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 181487
• Molecular Formular: C24H25N3O4S
• Molecular Mass: 451.538
• Monoisotopic Mass: 451.1565773
• SMILES: C1(=S)N2C(c3c(C[C@H]2C(=O)N1CC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCN1C(=O)[C@H]2N(C1=S)C(c1cc(OC)c(c(c1)OC)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H25N3O4S/c1-5-26-23(28)17-12-15-14-8-6-7-9-16(14)25-20(15)21(27(17)24(26)32)13-10-18(29-2)22(31-4)19(11-13)30-3/h6-11,17,21,25H,5,12H2,1-4H3/t17-,21?/m0/s1
• InChIKey: MIXRCGVCFFHVIK-PBVYKCSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-ethyl-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: (15S)-13-ethyl-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164237397
• PubChem CID: 16395212

CALCULATED PROPERTIES

• Acid pKa: 14.870937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5501165
• LogD (pH = 7.4): 3.5501165
• Log P: 3.5501165
• Molar Refractivity: 125.8829 cm^3
• Polarizability: 49.88862 Å^3
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds