1-(2-chlorophenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 195020
• Molecular Formular: C18H14ClN3O4S
• Molecular Mass: 403.83946
• Monoisotopic Mass: 403.03935462
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2c(c(ncc2CO1)C)O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1c(=S)[nH]c(=O)c(c1O)C1OCc2c1c(O)c(nc2)C
• InChI: InChI=1S/C18H14ClN3O4S/c1-8-14(23)12-9(6-20-8)7-26-15(12)13-16(24)21-18(27)22(17(13)25)11-5-3-2-4-10(11)19/h2-6,15,23,25H,7H2,1H3,(H,21,24,27)
• InChIKey: DQWWBZGSPQPTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-2-sulfanylidene-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164250930
• PubChem CID: 3394830

CALCULATED PROPERTIES

• Acid pKa: 6.9314013
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2218995
• LogD (pH = 7.4): 1.7833328
• Log P: 2.37301
• Molar Refractivity: 112.8537 cm^3
• Polarizability: 39.762455 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds