2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

C24H20ClN3O2S — CID 46786885

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2S/c1-16-6-2-4-8-20(16)26-22(29)15-31-24-27-21-9-5-3-7-19(21)23(30)28(24)14-17-10-12-18(25)13-11-17/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyOCLYSLYQUUXRES-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.14
Rot. Bonds6

About 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 46786885) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID46786885
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2S/c1-16-6-2-4-8-20(16)26-22(29)15-31-24-27-21-9-5-3-7-19(21)23(30)28(24)14-17-10-12-18(25)13-11-17/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyOCLYSLYQUUXRES-UHFFFAOYSA-N
XLogP5.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46925240
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
N-(5-chloro-2-pyridinyl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16569776
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 7227457
N-(5-chloro-2-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575489
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2409632
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46860880

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (CID 46786885) is 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The InChIKey is OCLYSLYQUUXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-16-6-2-4-8-20(16)26-22(29)15-31-24-27-21-9-5-3-7-19(21)23(30)28(24)14-17-10-12-18(25)13-11-17/h2-13H,14-15H2,1H3,(H,26,29).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 449.96 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 46786885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).