ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate

C12H13N3O3S — CID 20855138

IUPACethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cn1ccc2nc(SC)ncc2c1=O
InChIInChI=1S/C12H13N3O3S/c1-3-18-10(16)7-15-5-4-9-8(11(15)17)6-13-12(14-9)19-2/h4-6H,3,7H2,1-2H3
InChIKeyFQYPJHXWNFJYIF-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.08
Rot. Bonds4

About ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate

ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate (PubChem CID 20855138) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate
PubChem CID20855138
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Nameethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cn1ccc2nc(SC)ncc2c1=O
InChIInChI=1S/C12H13N3O3S/c1-3-18-10(16)7-15-5-4-9-8(11(15)17)6-13-12(14-9)19-2/h4-6H,3,7H2,1-2H3
InChIKeyFQYPJHXWNFJYIF-UHFFFAOYSA-N
XLogP1.08
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate?
The IUPAC name of ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate (CID 20855138) is ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate is CCOC(=O)Cn1ccc2nc(SC)ncc2c1=O.
What is the InChIKey of ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate?
The InChIKey is FQYPJHXWNFJYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-18-10(16)7-15-5-4-9-8(11(15)17)6-13-12(14-9)19-2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate?
ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate has a molecular weight of 279.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)acetate is sourced from PubChem (CID 20855138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).