3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one

C21H13Cl3N2OS — CID 3786495

IUPAC3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl3N2OS/c22-14-6-8-15(9-7-14)26-20(27)16-3-1-2-4-19(16)25-21(26)28-12-13-5-10-17(23)18(24)11-13/h1-11H,12H2
InChIKeyNRWPPQXCUHCHKX-UHFFFAOYSA-N
MW447.77 g/mol
LogP6.64
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one

3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 3786495) has the molecular formula C21H13Cl3N2OS and a molecular weight of 447.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID3786495
Molecular FormulaC21H13Cl3N2OS
Molecular Weight447.77 g/mol
Exact Mass445.98
IUPAC Name3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl3N2OS/c22-14-6-8-15(9-7-14)26-20(27)16-3-1-2-4-19(16)25-21(26)28-12-13-5-10-17(23)18(24)11-13/h1-11H,12H2
InChIKeyNRWPPQXCUHCHKX-UHFFFAOYSA-N
XLogP6.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.77
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 51365553
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 8007787
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 2725380
6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one
CID 4277996
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one (CID 3786495) is 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is NRWPPQXCUHCHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2OS/c22-14-6-8-15(9-7-14)26-20(27)16-3-1-2-4-19(16)25-21(26)28-12-13-5-10-17(23)18(24)11-13/h1-11H,12H2.
What are the key properties of 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one?
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 447.77 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 3786495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).