2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide

C23H16ClF2N3O2S — CID 23960163

IUPAC2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H16ClF2N3O2S/c1-13-16(24)6-4-8-20(13)29-22(31)15-5-2-3-7-19(15)28-23(29)32-12-21(30)27-14-9-10-17(25)18(26)11-14/h2-11H,12H2,1H3,(H,27,30)
InChIKeyKORPDCFREDGAFG-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.36
Rot. Bonds5

About 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide (PubChem CID 23960163) has the molecular formula C23H16ClF2N3O2S and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
PubChem CID23960163
Molecular FormulaC23H16ClF2N3O2S
Molecular Weight471.92 g/mol
Exact Mass471.06
IUPAC Name2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H16ClF2N3O2S/c1-13-16(24)6-4-8-20(13)29-22(31)15-5-2-3-7-19(15)28-23(29)32-12-21(30)27-14-9-10-17(25)18(26)11-14/h2-11H,12H2,1H3,(H,27,30)
InChIKeyKORPDCFREDGAFG-UHFFFAOYSA-N
XLogP5.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 16532628
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 4268068
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23994674
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16532631
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 23995737
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 25038601
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16532634
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24570059
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23737595
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 4262628
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5009537

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide (CID 23960163) is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide?
The InChIKey is KORPDCFREDGAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O2S/c1-13-16(24)6-4-8-20(13)29-22(31)15-5-2-3-7-19(15)28-23(29)32-12-21(30)27-14-9-10-17(25)18(26)11-14/h2-11H,12H2,1H3,(H,27,30).
What are the key properties of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide?
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide has a molecular weight of 471.92 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 23960163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).