[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate

C20H17N3O3S — CID 4781328

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1
InChIInChI=1S/C20H17N3O3S/c1-14-6-8-15(9-7-14)27-13-19(24)26-12-18-22-17-5-3-2-4-16(17)20(25)23(18)11-10-21/h2-9H,11-13H2,1H3
InChIKeyNWNDXBOCNRXEFE-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.06
Rot. Bonds6

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate (PubChem CID 4781328) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate
PubChem CID4781328
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1
InChIInChI=1S/C20H17N3O3S/c1-14-6-8-15(9-7-14)27-13-19(24)26-12-18-22-17-5-3-2-4-16(17)20(25)23(18)11-10-21/h2-9H,11-13H2,1H3
InChIKeyNWNDXBOCNRXEFE-UHFFFAOYSA-N
XLogP3.06
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate (CID 4781328) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is NWNDXBOCNRXEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-14-6-8-15(9-7-14)27-13-19(24)26-12-18-22-17-5-3-2-4-16(17)20(25)23(18)11-10-21/h2-9H,11-13H2,1H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 379.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 4781328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).