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

• ChemBase ID: 218305
• Molecular Formular: C24H24N4O3S
• Molecular Mass: 448.53736
• Monoisotopic Mass: 448.15691165
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)OC)C1c2c(c3c([nH]2)cccc3)CC(N1)CC
• Canonical SMILES: CCC1Cc2c3ccccc3[nH]c2C(N1)c1c(O)[nH]c(=S)n(c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C24H24N4O3S/c1-3-13-12-17-16-6-4-5-7-18(16)26-20(17)21(25-13)19-22(29)27-24(32)28(23(19)30)14-8-10-15(31-2)11-9-14/h4-11,13,21,25-26,29H,3,12H2,1-2H3,(H,27,32)
• InChIKey: PKELPGGWOLFROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274215
• PubChem CID: 16408278

CALCULATED PROPERTIES

• Acid pKa: 6.210474
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.163477
• LogD (pH = 7.4): 2.7818816
• Log P: 2.8200982
• Molar Refractivity: 136.4393 cm^3
• Polarizability: 50.366684 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds