2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

C21H23N3O3S — CID 2693493

IUPAC2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C21H23N3O3S/c1-14-8-9-16(12-15(14)2)24-20(26)17-6-4-5-7-18(17)23-21(24)28-13-19(25)22-10-11-27-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyPSSTVAGALUFUOJ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.86
Rot. Bonds7

About 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 2693493) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID2693493
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C21H23N3O3S/c1-14-8-9-16(12-15(14)2)24-20(26)17-6-4-5-7-18(17)23-21(24)28-13-19(25)22-10-11-27-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyPSSTVAGALUFUOJ-UHFFFAOYSA-N
XLogP2.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23825834
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
N-(2,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41485463
N-(2-methoxyethyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2563558
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (CID 2693493) is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is PSSTVAGALUFUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-8-9-16(12-15(14)2)24-20(26)17-6-4-5-7-18(17)23-21(24)28-13-19(25)22-10-11-27-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2693493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).