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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Related Compounds

6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane
CID 157299178
ethyl 2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)acetate
CID 165392980
ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
CID 86719804
2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
CID 3073305
ethyl 2-(3-amino-1-methyl-4-oxopyrrolo[3,2-c]pyridin-5-yl)acetate
CID 171436974
ethyl 2-(6,7-diethoxy-4-oxoquinolin-1-yl)acetate
CID 50877332
ethyl 2-(3-iodo-5-oxoimidazo[1,2-c]pyrimidin-6-yl)acetate
CID 129219773
ethyl 2-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]acetate
CID 68704641
ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 7160453
ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 67983089
ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate
CID 114217409
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989

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).