3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C24H18Cl3N3OS — CID 2006873

IUPAC3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3c(nc2nc(SCc2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1)CCCC3
InChIInChI=1S/C24H18Cl3N3OS/c25-16-5-3-6-18(11-16)30-23(31)19-10-14-4-1-2-7-21(14)28-22(19)29-24(30)32-13-15-8-9-17(26)12-20(15)27/h3,5-6,8-12H,1-2,4,7,13H2
InChIKeyWIABEDJDBOCDQR-UHFFFAOYSA-N
MW502.85 g/mol
LogP6.91
Rot. Bonds4

About 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 2006873) has the molecular formula C24H18Cl3N3OS and a molecular weight of 502.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID2006873
Molecular FormulaC24H18Cl3N3OS
Molecular Weight502.85 g/mol
Exact Mass501.02
IUPAC Name3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3c(nc2nc(SCc2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1)CCCC3
InChIInChI=1S/C24H18Cl3N3OS/c25-16-5-3-6-18(11-16)30-23(31)19-10-14-4-1-2-7-21(14)28-22(19)29-24(30)32-13-15-8-9-17(26)12-20(15)27/h3,5-6,8-12H,1-2,4,7,13H2
InChIKeyWIABEDJDBOCDQR-UHFFFAOYSA-N
XLogP6.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.85
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one with MolForge

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Related Compounds

2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 1422616
2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 917293
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 2018998
7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 2725380
7-(3-chlorophenyl)-3-[(2,4-dichlorophenyl)methylsulfanyl]-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 3740946
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenylbenzimidazole
CID 4257609
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 51365639
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
4-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26970971
3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7191427
7-chloro-3-(3-chlorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601292
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7475441

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 2006873) is 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is O=c1c2cc3c(nc2nc(SCc2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1)CCCC3.
What is the InChIKey of 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is WIABEDJDBOCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N3OS/c25-16-5-3-6-18(11-16)30-23(31)19-10-14-4-1-2-7-21(14)28-22(19)29-24(30)32-13-15-8-9-17(26)12-20(15)27/h3,5-6,8-12H,1-2,4,7,13H2.
What are the key properties of 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 502.85 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 2006873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).