(15S)-10-(2H-1,3-benzodioxol-5-yl)-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: 181069
• Molecular Formular: C23H19N3O3S
• Molecular Mass: 417.48026
• Monoisotopic Mass: 417.11471248
• SMILES: C1(=S)N2C(c3c(C[C@H]2C(=O)N1CC=C)c1c([nH]3)cccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCN1C(=S)N2[C@H](C1=O)Cc1c(C2c2ccc3c(c2)OCO3)[nH]c2c1cccc2
• InChI: InChI=1S/C23H19N3O3S/c1-2-9-25-22(27)17-11-15-14-5-3-4-6-16(14)24-20(15)21(26(17)23(25)30)13-7-8-18-19(10-13)29-12-28-18/h2-8,10,17,21,24H,1,9,11-12H2/t17-,21?/m0/s1
• InChIKey: OKLQMOXZQSSISL-PBVYKCSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164236979
• PubChem CID: 16395120

CALCULATED PROPERTIES

• Acid pKa: 14.866869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.020806
• LogD (pH = 7.4): 4.020806
• Log P: 4.020806
• Molar Refractivity: 116.6743 cm^3
• Polarizability: 46.40362 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds