(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one

C24H19N3OS — CID 44593118

IUPAC(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc3c(c(-c4ccccc4)c12)CCC/C3=C\c1ccccc1
InChIInChI=1S/C24H19N3OS/c28-23-20-19(16-10-5-2-6-11-16)18-13-7-12-17(14-15-8-3-1-4-9-15)21(18)25-22(20)26-24(29)27-23/h1-6,8-11,14H,7,12-13H2,(H2,25,26,27,28,29)/b17-14+
InChIKeyGFYFZSDEMIRHEJ-SAPNQHFASA-N
MW397.50 g/mol
LogP5.52
Rot. Bonds2

About (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one

(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 44593118) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID44593118
Molecular FormulaC24H19N3OS
Molecular Weight397.50 g/mol
Exact Mass397.12
IUPAC Name(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc3c(c(-c4ccccc4)c12)CCC/C3=C\c1ccccc1
InChIInChI=1S/C24H19N3OS/c28-23-20-19(16-10-5-2-6-11-16)18-13-7-12-17(14-15-8-3-1-4-9-15)21(18)25-22(20)26-24(29)27-23/h1-6,8-11,14H,7,12-13H2,(H2,25,26,27,28,29)/b17-14+
InChIKeyGFYFZSDEMIRHEJ-SAPNQHFASA-N
XLogP5.52
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2561763
CID 2561763
CID 823816
CID 823816
CID 5389100
CID 5389100
CID 9950097
CID 9950097
CID 5418960
CID 5418960
CID 10688007
CID 10688007
CID 5294544
CID 5294544
CID 5341572
CID 5341572
CID 11141313
CID 11141313
CID 44406816
CID 44406816
CID 136117805
CID 136117805
CID 5385914
CID 5385914

Frequently Asked Questions

What is the IUPAC name of (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 44593118) is (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one is O=c1[nH]c(=S)[nH]c2nc3c(c(-c4ccccc4)c12)CCC/C3=C\c1ccccc1.
What is the InChIKey of (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is GFYFZSDEMIRHEJ-SAPNQHFASA-N. The full InChI is InChI=1S/C24H19N3OS/c28-23-20-19(16-10-5-2-6-11-16)18-13-7-12-17(14-15-8-3-1-4-9-15)21(18)25-22(20)26-24(29)27-23/h1-6,8-11,14H,7,12-13H2,(H2,25,26,27,28,29)/b17-14+.
What are the key properties of (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one?
(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 397.50 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 44593118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).