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

C18H16N2O3S — CID 24746879

IUPACmethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIInChI=1S/C18H16N2O3S/c1-22-17(21)12-24-18-14-9-5-6-10-15(14)19-16(20-18)11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyHZNMMECHTLICIS-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.47
Rot. Bonds6

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

methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate (PubChem CID 24746879) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate
PubChem CID24746879
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIInChI=1S/C18H16N2O3S/c1-22-17(21)12-24-18-14-9-5-6-10-15(14)19-16(20-18)11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyHZNMMECHTLICIS-UHFFFAOYSA-N
XLogP3.47
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 731978
CID 731978
CID 1442664
CID 1442664
CID 624749
CID 624749
CID 608986
CID 608986
CID 897291
CID 897291
CID 943371
CID 943371
CID 1435052
CID 1435052
CID 1442414
CID 1442414
CID 1451395
CID 1451395
CID 1451408
CID 1451408
CID 1479836
CID 1479836
CID 3221516
CID 3221516

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate (CID 24746879) is methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate is COC(=O)CSc1nc(COc2ccccc2)nc2ccccc12.
What is the InChIKey of methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate?
The InChIKey is HZNMMECHTLICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-22-17(21)12-24-18-14-9-5-6-10-15(14)19-16(20-18)11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate?
methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate has a molecular weight of 340.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetate is sourced from PubChem (CID 24746879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).