(15S)-10-(4-hydroxyphenyl)-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: 180778
• Molecular Formular: C22H19N3O2S
• Molecular Mass: 389.47016
• Monoisotopic Mass: 389.11979786
• SMILES: C1(=S)N2[C@H](C(=O)N1CC=C)Cc1c(C2c2ccc(cc2)O)[nH]c2c1cccc2
• Canonical SMILES: C=CCN1C(=S)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N3O2S/c1-2-11-24-21(27)18-12-16-15-5-3-4-6-17(15)23-19(16)20(25(18)22(24)28)13-7-9-14(26)10-8-13/h2-10,18,20,23,26H,1,11-12H2/t18-,20?/m0/s1
• InChIKey: IGGRWIKPTSTCDN-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(4-hydroxyphenyl)-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-hydroxyphenyl)-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: 164236688
• PubChem CID: 16395049

CALCULATED PROPERTIES

• Acid pKa: 9.479413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0939617
• LogD (pH = 7.4): 4.090426
• Log P: 4.094007
• Molar Refractivity: 112.8883 cm^3
• Polarizability: 44.567993 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds