3-(4-ethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 196879
• Molecular Formular: C23H22N4O2S
• Molecular Mass: 418.51138
• Monoisotopic Mass: 418.14634696
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)CC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCc1ccc(cc1)n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O2S/c1-2-13-7-9-14(10-8-13)27-22(29)18(21(28)26-23(27)30)20-19-16(11-12-24-20)15-5-3-4-6-17(15)25-19/h3-10,20,24-25,28H,2,11-12H2,1H3,(H,26,30)
• InChIKey: KKACRSMSNMAPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 3-(4-ethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164252789
• PubChem CID: 3532009

CALCULATED PROPERTIES

• Acid pKa: 6.2901335
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.5784795
• LogD (pH = 7.4): 3.22795
• Log P: 3.282734
• Molar Refractivity: 130.6755 cm^3
• Polarizability: 47.78774 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds