3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide

C25H23N3O2S — CID 24589494

IUPAC3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCc1cccc(C)c1-n1c(SCCC(=O)Nc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H23N3O2S/c1-17-9-8-10-18(2)23(17)28-24(30)20-13-6-7-14-21(20)27-25(28)31-16-15-22(29)26-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeyQAJJVUGFDYRYFN-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.12
Rot. Bonds6

About 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide

3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (PubChem CID 24589494) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
PubChem CID24589494
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCc1cccc(C)c1-n1c(SCCC(=O)Nc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H23N3O2S/c1-17-9-8-10-18(2)23(17)28-24(30)20-13-6-7-14-21(20)27-25(28)31-16-15-22(29)26-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeyQAJJVUGFDYRYFN-UHFFFAOYSA-N
XLogP5.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 23832964
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 7501248
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2085698
3-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pyridin-3-ylpropanamide
CID 23973161
N-(4-ethoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23861407
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42971013
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8524705
N-(4-bromophenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23745961
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42739980
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39065514

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (CID 24589494) is 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is Cc1cccc(C)c1-n1c(SCCC(=O)Nc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is QAJJVUGFDYRYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-9-8-10-18(2)23(17)28-24(30)20-13-6-7-14-21(20)27-25(28)31-16-15-22(29)26-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29).
What are the key properties of 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 429.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 24589494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).