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

• ChemBase ID: 215389
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Cn1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C16H16N4O2S/c1-20-15(22)11(14(21)19-16(20)23)13-12-9(6-7-17-13)8-4-2-3-5-10(8)18-12/h2-5,13,17-18,21H,6-7H2,1H3,(H,19,23)
• InChIKey: AUTISJFJHICKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271299
• PubChem CID: 16405988

CALCULATED PROPERTIES

• Acid pKa: 6.616246
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.010284873
• LogD (pH = 7.4): 0.96103525
• Log P: 0.9421363
• Molar Refractivity: 101.2557 cm^3
• Polarizability: 36.41615 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds