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

• ChemBase ID: 200197
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CC=C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: C=CCn1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C18H18N4O2S/c1-2-9-22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h2-6,15,19-20,23H,1,7-9H2,(H,21,25)
• InChIKey: HXEVDNDJEKHDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256107
• PubChem CID: 3842424

CALCULATED PROPERTIES

• Acid pKa: 6.6463637
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.72272056
• LogD (pH = 7.4): 1.7171979
• Log P: 1.6943312
• Molar Refractivity: 110.4184 cm^3
• Polarizability: 39.866123 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 100%DMSO
• Classification: Derivatives & analogs of Natural Compounds