propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C21H22N2O3S — CID 7853599

IUPACpropan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCc1cc(C)cc(-n2c(SCC(=O)OC(C)C)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H22N2O3S/c1-13(2)26-19(24)12-27-21-22-18-8-6-5-7-17(18)20(25)23(21)16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3
InChIKeyQTIRQLZISIHTPF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.05
Rot. Bonds5

About propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate

propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 7853599) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID7853599
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namepropan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCc1cc(C)cc(-n2c(SCC(=O)OC(C)C)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H22N2O3S/c1-13(2)26-19(24)12-27-21-22-18-8-6-5-7-17(18)20(25)23(21)16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3
InChIKeyQTIRQLZISIHTPF-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-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
methyl 2-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7853603
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
N-(2,6-diethylphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532862
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 52582277
3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320646
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
N-(3,4-dimethoxyphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532871
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
CID 4006533
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 3945450
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 7853599) is propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate is Cc1cc(C)cc(-n2c(SCC(=O)OC(C)C)nc3ccccc3c2=O)c1.
What is the InChIKey of propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is QTIRQLZISIHTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13(2)26-19(24)12-27-21-22-18-8-6-5-7-17(18)20(25)23(21)16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
propan-2-yl 2-[3-(3,5-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-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 7853599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).