3-(2,5-dimethoxyphenyl)-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: 196151
• Molecular Formular: C23H22N4O4S
• Molecular Mass: 450.51018
• Monoisotopic Mass: 450.1361762
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O)OC
• InChI: InChI=1S/C23H22N4O4S/c1-30-12-7-8-17(31-2)16(11-12)27-22(29)18(21(28)26-23(27)32)20-19-14(9-10-24-20)13-5-3-4-6-15(13)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,32)
• InChIKey: MFTINYYBTUCIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164252061
• PubChem CID: 3407202

CALCULATED PROPERTIES

• Acid pKa: 6.1249413
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.2826893
• LogD (pH = 7.4): 1.7899787
• Log P: 1.8640406
• Molar Refractivity: 133.9597 cm^3
• Polarizability: 49.191135 Å^3
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds