benzyl 2-quinazolin-4-ylsulfanylacetate

C17H14N2O2S — CID 3571356

IUPACbenzyl 2-quinazolin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2ccccc12)OCc1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-16(21-10-13-6-2-1-3-7-13)11-22-17-14-8-4-5-9-15(14)18-12-19-17/h1-9,12H,10-11H2
InChIKeyUSACRGXUAKUKJS-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.47
Rot. Bonds5

About benzyl 2-quinazolin-4-ylsulfanylacetate

benzyl 2-quinazolin-4-ylsulfanylacetate (PubChem CID 3571356) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is benzyl 2-quinazolin-4-ylsulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-quinazolin-4-ylsulfanylacetate
PubChem CID3571356
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Namebenzyl 2-quinazolin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2ccccc12)OCc1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-16(21-10-13-6-2-1-3-7-13)11-22-17-14-8-4-5-9-15(14)18-12-19-17/h1-9,12H,10-11H2
InChIKeyUSACRGXUAKUKJS-UHFFFAOYSA-N
XLogP3.47
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-quinazolin-4-ylsulfanylacetate?
The IUPAC name of benzyl 2-quinazolin-4-ylsulfanylacetate (CID 3571356) is benzyl 2-quinazolin-4-ylsulfanylacetate.
What is the SMILES notation for benzyl 2-quinazolin-4-ylsulfanylacetate?
The canonical SMILES for benzyl 2-quinazolin-4-ylsulfanylacetate is O=C(CSc1ncnc2ccccc12)OCc1ccccc1.
What is the InChIKey of benzyl 2-quinazolin-4-ylsulfanylacetate?
The InChIKey is USACRGXUAKUKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-16(21-10-13-6-2-1-3-7-13)11-22-17-14-8-4-5-9-15(14)18-12-19-17/h1-9,12H,10-11H2.
What are the key properties of benzyl 2-quinazolin-4-ylsulfanylacetate?
benzyl 2-quinazolin-4-ylsulfanylacetate has a molecular weight of 310.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-quinazolin-4-ylsulfanylacetate is sourced from PubChem (CID 3571356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).