propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C21H22N2O3S — CID 8857952

IUPACpropan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCc1ccc(-n2c(SCC(=O)OC(C)C)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C21H22N2O3S/c1-13(2)26-19(24)12-27-21-22-17-8-6-5-7-16(17)20(25)23(21)18-10-9-14(3)11-15(18)4/h5-11,13H,12H2,1-4H3
InChIKeyYCQDDMDAKHGMCW-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.05
Rot. Bonds5

About propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate

propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 8857952) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID8857952
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namepropan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCc1ccc(-n2c(SCC(=O)OC(C)C)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C21H22N2O3S/c1-13(2)26-19(24)12-27-21-22-17-8-6-5-7-16(17)20(25)23(21)18-10-9-14(3)11-15(18)4/h5-11,13H,12H2,1-4H3
InChIKeyYCQDDMDAKHGMCW-UHFFFAOYSA-N
XLogP4.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 7853599
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
N-[(1R)-1-cyclopropylethyl]-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9491833
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7843946
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one
CID 112796176
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 16531286
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42976264

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 8857952) is propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate is Cc1ccc(-n2c(SCC(=O)OC(C)C)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is YCQDDMDAKHGMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13(2)26-19(24)12-27-21-22-17-8-6-5-7-16(17)20(25)23(21)18-10-9-14(3)11-15(18)4/h5-11,13H,12H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 382.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 8857952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).