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

• ChemBase ID: 201737
• Molecular Formular: C21H18N4O2S
• Molecular Mass: 390.45822
• Monoisotopic Mass: 390.11504684
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccccc1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2S/c26-19-16(20(27)25(21(28)24-19)12-6-2-1-3-7-12)18-17-14(10-11-22-18)13-8-4-5-9-15(13)23-17/h1-9,18,22-23,26H,10-11H2,(H,24,28)
• InChIKey: IQXHSMNONIKKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257647
• PubChem CID: 3794355

CALCULATED PROPERTIES

• Acid pKa: 6.304379
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.6221277
• LogD (pH = 7.4): 2.2869503
• Log P: 2.3382318
• Molar Refractivity: 121.0333 cm^3
• Polarizability: 44.17754 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds