2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide

C22H17ClN4O2S — CID 42739971

IUPAC2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCc1ccccn1
InChIInChI=1S/C22H17ClN4O2S/c23-15-6-5-8-17(12-15)27-21(29)18-9-1-2-10-19(18)26-22(27)30-14-20(28)25-13-16-7-3-4-11-24-16/h1-12H,13-14H2,(H,25,28)
InChIKeyXMGSGSQSDPWVNA-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.84
Rot. Bonds6

About 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 42739971) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID42739971
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC Name2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCc1ccccn1
InChIInChI=1S/C22H17ClN4O2S/c23-15-6-5-8-17(12-15)27-21(29)18-9-1-2-10-19(18)26-22(27)30-14-20(28)25-13-16-7-3-4-11-24-16/h1-12H,13-14H2,(H,25,28)
InChIKeyXMGSGSQSDPWVNA-UHFFFAOYSA-N
XLogP3.84
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 7277003
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
CID 42734658
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)acetamide
CID 4790609
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 55465106
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42735214
N-(2-chlorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500260
N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23825834
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 1328524
N-(4-chloro-2-fluorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500284
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40959475
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 42739971) is 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCc1ccccn1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is XMGSGSQSDPWVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c23-15-6-5-8-17(12-15)27-21(29)18-9-1-2-10-19(18)26-22(27)30-14-20(28)25-13-16-7-3-4-11-24-16/h1-12H,13-14H2,(H,25,28).
What are the key properties of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 436.92 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 42739971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).