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

• ChemBase ID: 183053
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: C1(=S)N2C(c3c(C[C@H]2C(=O)N1CC)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN1C(=O)[C@H]2N(C1=S)C(c1ccc(c(c1)OC)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C23H23N3O3S/c1-4-25-22(27)17-12-15-14-7-5-6-8-16(14)24-20(15)21(26(17)23(25)30)13-9-10-18(28-2)19(11-13)29-3/h5-11,17,21,24H,4,12H2,1-3H3/t17-,21?/m0/s1
• InChIKey: OFRSGGHMZGCSGZ-PBVYKCSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(3,4-dimethoxyphenyl)-13-ethyl-12-sulfanylidene-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)-10-(3,4-dimethoxyphenyl)-13-ethyl-12-sulfanylidene-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: 164238963
• PubChem CID: 16395602

CALCULATED PROPERTIES

• Acid pKa: 14.870959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.707788
• LogD (pH = 7.4): 3.707788
• Log P: 3.707788
• Molar Refractivity: 119.4197 cm^3
• Polarizability: 47.378716 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds