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

• ChemBase ID: 180959
• Molecular Formular: C24H23N3O3S
• Molecular Mass: 433.52272
• Monoisotopic Mass: 433.14601261
• SMILES: C1(=S)N2C(c3c(C[C@H]2C(=O)N1CC=C)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: C=CCN1C(=O)[C@H]2N(C1=S)C(c1ccc(c(c1)OC)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H23N3O3S/c1-4-11-26-23(28)18-13-16-15-7-5-6-8-17(15)25-21(16)22(27(18)24(26)31)14-9-10-19(29-2)20(12-14)30-3/h4-10,12,18,22,25H,1,11,13H2,2-3H3/t18-,22?/m0/s1
• InChIKey: VYWBJMZESRVWOD-HXBUSHRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(3,4-dimethoxyphenyl)-13-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-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: 164236869
• PubChem CID: 16395095

CALCULATED PROPERTIES

• Acid pKa: 14.866869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0822296
• LogD (pH = 7.4): 4.0822296
• Log P: 4.0822296
• Molar Refractivity: 123.8338 cm^3
• Polarizability: 48.98526 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds