3-(4-chlorophenyl)-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: 199662
• Molecular Formular: C21H17ClN4O2S
• Molecular Mass: 424.90328
• Monoisotopic Mass: 424.07607448
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)Cl)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Clc1ccc(cc1)n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H17ClN4O2S/c22-11-5-7-12(8-6-11)26-20(28)16(19(27)25-21(26)29)18-17-14(9-10-23-18)13-3-1-2-4-15(13)24-17/h1-8,18,23-24,27H,9-10H2,(H,25,29)
• InChIKey: ZDPACSZTHPKVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-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-chlorophenyl)-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: 164255572
• PubChem CID: 3475521

CALCULATED PROPERTIES

• Acid pKa: 5.9953017
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.179179
• LogD (pH = 7.4): 2.5897446
• Log P: 2.6708484
• Molar Refractivity: 125.8381 cm^3
• Polarizability: 46.01646 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 100%DMSO
• Classification: Derivatives & analogs of Natural Compounds