N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H14Cl2FN3O2S — CID 5009537

IUPACN-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccc(Cl)cc1F
InChIInChI=1S/C22H14Cl2FN3O2S/c23-13-9-10-18(16(25)11-13)26-20(29)12-31-22-27-17-7-3-1-5-14(17)21(30)28(22)19-8-4-2-6-15(19)24/h1-11H,12H2,(H,26,29)
InChIKeyBJWDMHUMTLWGDW-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.56
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5009537) has the molecular formula C22H14Cl2FN3O2S and a molecular weight of 474.34 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5009537
Molecular FormulaC22H14Cl2FN3O2S
Molecular Weight474.34 g/mol
Exact Mass473.02
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccc(Cl)cc1F
InChIInChI=1S/C22H14Cl2FN3O2S/c23-13-9-10-18(16(25)11-13)26-20(29)12-31-22-27-17-7-3-1-5-14(17)21(30)28(22)19-8-4-2-6-15(19)24/h1-11H,12H2,(H,26,29)
InChIKeyBJWDMHUMTLWGDW-UHFFFAOYSA-N
XLogP5.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16538288
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
N-(4-chloro-2-fluorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500284
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 4262628
N-(2,3-dichlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3641559
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
N-(2-chlorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500260
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 23960163
N-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409
N-(2-chlorophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1071941
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2642674

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5009537) is N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is BJWDMHUMTLWGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2FN3O2S/c23-13-9-10-18(16(25)11-13)26-20(29)12-31-22-27-17-7-3-1-5-14(17)21(30)28(22)19-8-4-2-6-15(19)24/h1-11H,12H2,(H,26,29).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 474.34 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5009537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).