ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate

C19H18N2O3S — CID 1451421

IUPACethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIInChI=1S/C19H18N2O3S/c1-2-23-18(22)13-25-19-15-10-6-7-11-16(15)20-17(21-19)12-24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyXTFGHZTYASUYTO-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate

ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate (PubChem CID 1451421) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate
PubChem CID1451421
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Nameethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIInChI=1S/C19H18N2O3S/c1-2-23-18(22)13-25-19-15-10-6-7-11-16(15)20-17(21-19)12-24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyXTFGHZTYASUYTO-UHFFFAOYSA-N
XLogP3.86
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate (CID 1451421) is ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate is CCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12.
What is the InChIKey of ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate?
The InChIKey is XTFGHZTYASUYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-23-18(22)13-25-19-15-10-6-7-11-16(15)20-17(21-19)12-24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate?
ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate has a molecular weight of 354.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate is sourced from PubChem (CID 1451421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).