(15S)-10-(4-methoxyphenyl)-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: 182557
• Molecular Formular: C23H21N3O2S
• Molecular Mass: 403.49674
• Monoisotopic Mass: 403.13544793
• SMILES: C1(=S)N2[C@H](C(=O)N1CC=C)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• Canonical SMILES: C=CCN1C(=O)[C@H]2N(C1=S)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C23H21N3O2S/c1-3-12-25-22(27)19-13-17-16-6-4-5-7-18(16)24-20(17)21(26(19)23(25)29)14-8-10-15(28-2)11-9-14/h3-11,19,21,24H,1,12-13H2,2H3/t19-,21?/m0/s1
• InChIKey: UDVMTDCIAPQHNE-ZQRQZVKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164238467
• PubChem CID: 16395472

CALCULATED PROPERTIES

• Acid pKa: 14.86689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.239901
• LogD (pH = 7.4): 4.239901
• Log P: 4.239901
• Molar Refractivity: 117.3706 cm^3
• Polarizability: 46.48771 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds