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

• ChemBase ID: 198909
• Molecular Formular: C23H22N4O2S
• Molecular Mass: 418.51138
• Monoisotopic Mass: 418.14634696
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCc1ccccc1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)CCc1ccccc1
• InChI: InChI=1S/C23H22N4O2S/c28-21-18(20-19-16(10-12-24-20)15-8-4-5-9-17(15)25-19)22(29)27(23(30)26-21)13-11-14-6-2-1-3-7-14/h1-9,20,24-25,28H,10-13H2,(H,26,30)
• InChIKey: GUDYFMZGYBKFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254819
• PubChem CID: 3739464

CALCULATED PROPERTIES

• Acid pKa: 6.650983
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.0048456
• LogD (pH = 7.4): 2.9968374
• Log P: 2.977116
• Molar Refractivity: 130.6233 cm^3
• Polarizability: 47.878426 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds