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

C21H21ClN4O4S — CID 16532684

IUPAC2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
SMILESCOCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C21H21ClN4O4S/c1-13-15(22)7-5-9-17(13)26-19(28)14-6-3-4-8-16(14)24-21(26)31-12-18(27)25-20(29)23-10-11-30-2/h3-9H,10-12H2,1-2H3,(H2,23,25,27,29)
InChIKeyCHRARZCQNCOTGW-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.91
Rot. Bonds7

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

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide (PubChem CID 16532684) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
PubChem CID16532684
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
SMILESCOCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C21H21ClN4O4S/c1-13-15(22)7-5-9-17(13)26-19(28)14-6-3-4-8-16(14)24-21(26)31-12-18(27)25-20(29)23-10-11-30-2/h3-9H,10-12H2,1-2H3,(H2,23,25,27,29)
InChIKeyCHRARZCQNCOTGW-UHFFFAOYSA-N
XLogP2.91
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8911153
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347
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-[(2,4-dichlorophenyl)methyl]acetamide
CID 23737595
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-(2,4,6-trichlorophenyl)acetamide
CID 23994674
N-(2-methoxyethyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2563558
N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3896518
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 4268068
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
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-[4-(dimethylamino)phenyl]acetamide
CID 23995737

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide?
The IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide (CID 16532684) is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide?
The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide is COCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C.
What is the InChIKey of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide?
The InChIKey is CHRARZCQNCOTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-13-15(22)7-5-9-17(13)26-19(28)14-6-3-4-8-16(14)24-21(26)31-12-18(27)25-20(29)23-10-11-30-2/h3-9H,10-12H2,1-2H3,(H2,23,25,27,29).
What are the key properties of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide?
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide has a molecular weight of 460.94 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide is sourced from PubChem (CID 16532684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).