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

• ChemBase ID: 201681
• Molecular Formular: C22H20N4O3S
• Molecular Mass: 420.4842
• Monoisotopic Mass: 420.12561152
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)OC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: COc1ccc(cc1)n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C22H20N4O3S/c1-29-13-8-6-12(7-9-13)26-21(28)17(20(27)25-22(26)30)19-18-15(10-11-23-19)14-4-2-3-5-16(14)24-18/h2-9,19,23-24,27H,10-11H2,1H3,(H,25,30)
• InChIKey: JOSHOVLDVKDOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257591
• PubChem CID: 3835254

CALCULATED PROPERTIES

• Acid pKa: 6.1222453
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.4399295
• LogD (pH = 7.4): 1.949542
• Log P: 2.0212946
• Molar Refractivity: 127.4965 cm^3
• Polarizability: 46.67862 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds