2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate

C14H12NO4S- — CID 5067222

IUPAC2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate
SMILESCCOC(=O)CSc1cc(C(=O)[O-])c2ccccc2n1
InChIInChI=1S/C14H13NO4S/c1-2-19-13(16)8-20-12-7-10(14(17)18)9-5-3-4-6-11(9)15-12/h3-7H,2,8H2,1H3,(H,17,18)/p-1
InChIKeyJLNYQPFEISRFRA-UHFFFAOYSA-M
MW290.32 g/mol
LogP1.25
Rot. Bonds5

About 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate

2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate (PubChem CID 5067222) has the molecular formula C14H12NO4S- and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate
PubChem CID5067222
Molecular FormulaC14H12NO4S-
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate
SMILESCCOC(=O)CSc1cc(C(=O)[O-])c2ccccc2n1
InChIInChI=1S/C14H13NO4S/c1-2-19-13(16)8-20-12-7-10(14(17)18)9-5-3-4-6-11(9)15-12/h3-7H,2,8H2,1H3,(H,17,18)/p-1
InChIKeyJLNYQPFEISRFRA-UHFFFAOYSA-M
XLogP1.25
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-aminoquinazolin-2-yl)sulfanylacetate
CID 45482820
2-(4-ethylphenyl)sulfanylquinoline-4-carboxylate
CID 5079957
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
ethanol;bis(europium(3+));hexakis(2-phenylquinoline-4-carboxylate)
CID 139141812
ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
CID 118479880
ethyl 2-(2-phenylpyrimidin-4-yl)sulfanylacetate
CID 141154570
(2,4-dichlorophenyl)methyl 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175283
methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate
CID 2998523
1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid
CID 43618238
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7487625
ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
CID 43618250

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate (CID 5067222) is 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate is CCOC(=O)CSc1cc(C(=O)[O-])c2ccccc2n1.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate?
The InChIKey is JLNYQPFEISRFRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13NO4S/c1-2-19-13(16)8-20-12-7-10(14(17)18)9-5-3-4-6-11(9)15-12/h3-7H,2,8H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate?
2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate is sourced from PubChem (CID 5067222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).