[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

C20H20N2O3S — CID 135710821

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C20H20N2O3S/c1-12-8-9-17(13(2)10-12)26-11-18(23)25-14(3)19-21-16-7-5-4-6-15(16)20(24)22-19/h4-10,14H,11H2,1-3H3,(H,21,22,24)/t14-/m1/s1
InChIKeyONLVEOGKXBEHHP-CQSZACIVSA-N
MW368.46 g/mol
LogP3.94
Rot. Bonds5

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 135710821) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID135710821
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C20H20N2O3S/c1-12-8-9-17(13(2)10-12)26-11-18(23)25-14(3)19-21-16-7-5-4-6-15(16)20(24)22-19/h4-10,14H,11H2,1-3H3,(H,21,22,24)/t14-/m1/s1
InChIKeyONLVEOGKXBEHHP-CQSZACIVSA-N
XLogP3.94
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 135710821) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)c(C)c1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is ONLVEOGKXBEHHP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-8-9-17(13(2)10-12)26-11-18(23)25-14(3)19-21-16-7-5-4-6-15(16)20(24)22-19/h4-10,14H,11H2,1-3H3,(H,21,22,24)/t14-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 368.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 135710821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).