3-ethyl-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: 194777
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCn1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C17H18N4O2S/c1-2-21-16(23)12(15(22)20-17(21)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-19,22H,2,7-8H2,1H3,(H,20,24)
• InChIKey: BMXWNNDWDTVMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-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-ethyl-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: 164250687
• PubChem CID: 3740572

CALCULATED PROPERTIES

• Acid pKa: 6.6419773
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.34802452
• LogD (pH = 7.4): 1.340325
• Log P: 1.3172929
• Molar Refractivity: 106.0043 cm^3
• Polarizability: 38.260098 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