diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate

C17H19NO5S — CID 14708951

IUPACdiethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCC(C)=O)c(C(=O)OCC)n2ccccc12
InChIInChI=1S/C17H19NO5S/c1-4-22-16(20)13-12-8-6-7-9-18(12)14(17(21)23-5-2)15(13)24-10-11(3)19/h6-9H,4-5,10H2,1-3H3
InChIKeyUUITYTAUBJUSCE-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.97
Rot. Bonds7

About diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate

diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate (PubChem CID 14708951) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
PubChem CID14708951
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namediethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCC(C)=O)c(C(=O)OCC)n2ccccc12
InChIInChI=1S/C17H19NO5S/c1-4-22-16(20)13-12-8-6-7-9-18(12)14(17(21)23-5-2)15(13)24-10-11(3)19/h6-9H,4-5,10H2,1-3H3
InChIKeyUUITYTAUBJUSCE-UHFFFAOYSA-N
XLogP2.97
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
CID 14708955
diethyl 2-[2-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylethylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11006762
diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11082848
diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11083100
ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate
CID 19843302
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 3-cyano-2-ethylindolizine-1-carboxylate
CID 86231080
ethyl 2-acetylindolizine-3-carboxylate
CID 91665485
diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001
ethyl 2-amino-3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1-carboxylate
CID 20994529
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate?
The IUPAC name of diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate (CID 14708951) is diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate is CCOC(=O)c1c(SCC(C)=O)c(C(=O)OCC)n2ccccc12.
What is the InChIKey of diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate?
The InChIKey is UUITYTAUBJUSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-4-22-16(20)13-12-8-6-7-9-18(12)14(17(21)23-5-2)15(13)24-10-11(3)19/h6-9H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate?
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate has a molecular weight of 349.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate is sourced from PubChem (CID 14708951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).