(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one

C24H19Cl2N3OS — CID 44582922

IUPAC(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)C1=C(N2)/C(=C/c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H19Cl2N3OS/c25-16-8-4-13(5-9-16)12-15-2-1-3-18-19(14-6-10-17(26)11-7-14)20-22(27-21(15)18)28-24(31)29-23(20)30/h4-12,19H,1-3H2,(H3,27,28,29,30,31)/b15-12+
InChIKeyJAFXOAQWTUJBNK-NTCAYCPXSA-N
MW468.41 g/mol
LogP6.82
Rot. Bonds2

About (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one

(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 44582922) has the molecular formula C24H19Cl2N3OS and a molecular weight of 468.41 g/mol. Its IUPAC name is (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
PubChem CID44582922
Molecular FormulaC24H19Cl2N3OS
Molecular Weight468.41 g/mol
Exact Mass467.06
IUPAC Name(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)C1=C(N2)/C(=C/c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H19Cl2N3OS/c25-16-8-4-13(5-9-16)12-15-2-1-3-18-19(14-6-10-17(26)11-7-14)20-22(27-21(15)18)28-24(31)29-23(20)30/h4-12,19H,1-3H2,(H3,27,28,29,30,31)/b15-12+
InChIKeyJAFXOAQWTUJBNK-NTCAYCPXSA-N
XLogP6.82
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,4-dichlorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
CID 66549880
(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
CID 44123750
5-(4-Chloro-phenyl)-2,8-dimercapto-5H-pyrano[2,3-d
CID 3003719
6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 2815449
5-(4-Chlorophenyl)-8,8-dimethyl-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-B]quinoline-4,6-dione
CID 2815050
(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
CID 136040091
5-[(2-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 88971133
5-[(2-chloro-4-fluorophenyl)methyl]-6-(4-phenylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 89448096
5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-phenylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 89448138
5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 89450256
5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
CID 153372910
5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
CID 153372926

Frequently Asked Questions

What is the IUPAC name of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one (CID 44582922) is (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one is O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)C1=C(N2)/C(=C/c2ccc(Cl)cc2)CCC1.
What is the InChIKey of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is JAFXOAQWTUJBNK-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H19Cl2N3OS/c25-16-8-4-13(5-9-16)12-15-2-1-3-18-19(14-6-10-17(26)11-7-14)20-22(27-21(15)18)28-24(31)29-23(20)30/h4-12,19H,1-3H2,(H3,27,28,29,30,31)/b15-12+.
What are the key properties of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one?
(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 468.41 g/mol, XLogP of 6.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 44582922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).