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

C24H17Cl2N3OS — CID 44582924

IUPAC(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc3c(c(-c4ccc(Cl)cc4)c12)CCC/C3=C\c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl2N3OS/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/h4-12H,1-3H2,(H2,27,28,29,30,31)/b15-12+
InChIKeyWHHZQYBYWJCUON-NTCAYCPXSA-N
MW466.39 g/mol
LogP6.83
Rot. Bonds2

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

(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 44582924) has the molecular formula C24H17Cl2N3OS and a molecular weight of 466.39 g/mol. Its IUPAC name is (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID44582924
Molecular FormulaC24H17Cl2N3OS
Molecular Weight466.39 g/mol
Exact Mass465.05
IUPAC Name(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc3c(c(-c4ccc(Cl)cc4)c12)CCC/C3=C\c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl2N3OS/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/h4-12H,1-3H2,(H2,27,28,29,30,31)/b15-12+
InChIKeyWHHZQYBYWJCUON-NTCAYCPXSA-N
XLogP6.83
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-6-(4-chloro-phenyl)-2-thioxo-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 9950097
7-(2-Chlorophenyl)-6-(4-chlorophenyl)-2-isopropylpyrido[2,3-d]pyrimidin-4-ol
CID 135923581
2-Tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-ol
CID 135923694
2-Tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)pyrido[2,3-d]pyrimidin-4-ol
CID 135923695
7-(2-Chlorophenyl)-2,6-bis(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-ol
CID 135923696
3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 5418960
7-tert-butyl-6-phenyl-2-thioxo-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 44406816
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
CID 44582580
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 136117805
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-ethylsulfanyl-3,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 136117806
N-[(4-Chlorophenyl)methyl]-3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-6-YL}propanamide
CID 16008590
3-(2-methylphenyl)-2-sulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4(3H)-one
CID 5400796

Frequently Asked Questions

What is the IUPAC name of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 44582924) is (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one is O=c1[nH]c(=S)[nH]c2nc3c(c(-c4ccc(Cl)cc4)c12)CCC/C3=C\c1ccc(Cl)cc1.
What is the InChIKey of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is WHHZQYBYWJCUON-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H17Cl2N3OS/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/h4-12H,1-3H2,(H2,27,28,29,30,31)/b15-12+.
What are the key properties of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one?
(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 466.39 g/mol, XLogP of 6.83, 2 rotatable bonds, 2 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-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 44582924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).