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

• ChemBase ID: 218760
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(c([nH]c(=S)[nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CC(N1)CC
• Canonical SMILES: CCC1NC(c2c(O)[nH]c(=S)[nH]c2=O)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H18N4O2S/c1-2-8-7-10-9-5-3-4-6-11(9)19-13(10)14(18-8)12-15(22)20-17(24)21-16(12)23/h3-6,8,14,18-19H,2,7H2,1H3,(H3,20,21,22,23,24)
• InChIKey: TYSKKCPATHSIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274670
• PubChem CID: 16408708

CALCULATED PROPERTIES

• Acid pKa: 6.677047
• H Acceptors: 3
• H Donor: 5
• LogD (pH = 5.5): 0.47475567
• LogD (pH = 7.4): 1.5033438
• Log P: 1.4642781
• Molar Refractivity: 105.3018 cm^3
• Polarizability: 38.259377 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds