2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide

C25H22ClN3O2S — CID 23766704

IUPAC2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H22ClN3O2S/c1-3-28(18-9-5-4-6-10-18)23(30)16-32-25-27-22-12-8-7-11-20(22)24(31)29(25)19-14-13-17(2)21(26)15-19/h4-15H,3,16H2,1-2H3
InChIKeyYGYQEKGUMDEQIK-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.49
Rot. Bonds6

About 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide

2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide (PubChem CID 23766704) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
PubChem CID23766704
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H22ClN3O2S/c1-3-28(18-9-5-4-6-10-18)23(30)16-32-25-27-22-12-8-7-11-20(22)24(31)29(25)19-14-13-17(2)21(26)15-19/h4-15H,3,16H2,1-2H3
InChIKeyYGYQEKGUMDEQIK-UHFFFAOYSA-N
XLogP5.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
3-(3-chloro-4-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one
CID 15707810
3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 2569838
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7845425
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
N-ethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2423267
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23854365
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320646

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide (CID 23766704) is 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide is CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide?
The InChIKey is YGYQEKGUMDEQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-3-28(18-9-5-4-6-10-18)23(30)16-32-25-27-22-12-8-7-11-20(22)24(31)29(25)19-14-13-17(2)21(26)15-19/h4-15H,3,16H2,1-2H3.
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide?
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide has a molecular weight of 463.99 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide is sourced from PubChem (CID 23766704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).