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

• ChemBase ID: 218363
• Molecular Formular: C17H17ClN4O2S
• Molecular Mass: 376.86048
• Monoisotopic Mass: 376.07607448
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1c2[nH]c3c(c2CCN1)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)n(C)c(=S)n(c1=O)C
• InChI: InChI=1S/C17H17ClN4O2S/c1-21-15(23)12(16(24)22(2)17(21)25)14-13-9(5-6-19-14)10-7-8(18)3-4-11(10)20-13/h3-4,7,14,19-20,23H,5-6H2,1-2H3
• InChIKey: LPOLPJTVKPSURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274273
• PubChem CID: 16408332

CALCULATED PROPERTIES

• Acid pKa: 6.288073
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.792608
• LogD (pH = 7.4): 1.4842072
• Log P: 1.512065
• Molar Refractivity: 110.9572 cm^3
• Polarizability: 40.118004 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds