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

• ChemBase ID: 213074
• Molecular Formular: C24H24N4O3S
• Molecular Mass: 448.53736
• Monoisotopic Mass: 448.15691165
• SMILES: c1(c(n(c(=S)[nH]c1=O)CCc1ccccc1)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(=O)[nH]c(=S)n(c1O)CCc1ccccc1
• InChI: InChI=1S/C24H24N4O3S/c1-31-15-7-8-18-17(13-15)16-9-11-25-21(20(16)26-18)19-22(29)27-24(32)28(23(19)30)12-10-14-5-3-2-4-6-14/h2-8,13,21,25-26,30H,9-12H2,1H3,(H,27,29,32)
• InChIKey: HIRTVLPDRPGPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268984
• PubChem CID: 4966530

CALCULATED PROPERTIES

• Acid pKa: 6.4656997
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.8157005
• LogD (pH = 7.4): 2.641595
• Log P: 2.6562493
• Molar Refractivity: 137.0865 cm^3
• Polarizability: 50.377132 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds