ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate

C11H13N3O4S — CID 165041906

IUPACethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSC1=Nc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C11H13N3O4S/c1-2-18-8(15)3-4-19-7-5-6-9(12-7)13-11(17)14-10(6)16/h2-5H2,1H3,(H2,13,14,16,17)
InChIKeyYNQJIGSWKYBFPR-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.34
Rot. Bonds4

About ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate

ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate (PubChem CID 165041906) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate
PubChem CID165041906
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Nameethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSC1=Nc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C11H13N3O4S/c1-2-18-8(15)3-4-19-7-5-6-9(12-7)13-11(17)14-10(6)16/h2-5H2,1H3,(H2,13,14,16,17)
InChIKeyYNQJIGSWKYBFPR-UHFFFAOYSA-N
XLogP0.34
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate with MolForge

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Related Compounds

ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
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ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 56968173
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
tert-butyl 4-[[2,4-bis(sulfanylidene)-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]butanoate;7-butyl-2-sulfanylidene-3H-purin-6-one;ethyl 2-[(4-oxo-2-sulfanylidene-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate;ethyl 4-[(4-oxo-2-sulfanylidene-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]butanoate;ethyl 3-[(4-oxo-2-sulfanylidene-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate;6-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-1,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;6-(2-morpholin-4-ylethylsulfanyl)-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dithione;6-(3-oxobutylsulfanyl)-2-sulfanylidene-1,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;6-propylsulfanyl-2-sulfanylidene-1,5-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 165070204
ethyl 2-[(1,3-dimethyl-2-oxo-4-sulfanylidene-5H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate
CID 164989710
2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 16637351
ethyl 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920911
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CID 630967
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
ethyl 2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylate
CID 15284090
ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 118909301

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate (CID 165041906) is ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate is CCOC(=O)CCSC1=Nc2[nH]c(=O)[nH]c(=O)c2C1.
What is the InChIKey of ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate?
The InChIKey is YNQJIGSWKYBFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-2-18-8(15)3-4-19-7-5-6-9(12-7)13-11(17)14-10(6)16/h2-5H2,1H3,(H2,13,14,16,17).
What are the key properties of ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate?
ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate has a molecular weight of 283.31 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 165041906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).