2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

C19H15N2O6S- — CID 3502219

IUPAC2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)[O-])C1=O
InChIInChI=1S/C19H16N2O6S/c1-2-27-19(26)11-6-3-4-8-13(11)21-15(22)10-14(17(21)23)28-16-12(18(24)25)7-5-9-20-16/h3-9,14H,2,10H2,1H3,(H,24,25)/p-1
InChIKeyQUUZCKSCDMZEDK-UHFFFAOYSA-M
MW399.40 g/mol
LogP1.05
Rot. Bonds6

About 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (PubChem CID 3502219) has the molecular formula C19H15N2O6S- and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
PubChem CID3502219
Molecular FormulaC19H15N2O6S-
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC Name2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)[O-])C1=O
InChIInChI=1S/C19H16N2O6S/c1-2-27-19(26)11-6-3-4-8-13(11)21-15(22)10-14(17(21)23)28-16-12(18(24)25)7-5-9-20-16/h3-9,14H,2,10H2,1H3,(H,24,25)/p-1
InChIKeyQUUZCKSCDMZEDK-UHFFFAOYSA-M
XLogP1.05
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7902598
2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 6958772
2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 5054250
2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469384
2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 3387192
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893655
ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568628
2-[(3R)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 27762751
2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7112155
[2-(4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893754
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (CID 3502219) is 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)[O-])C1=O.
What is the InChIKey of 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is QUUZCKSCDMZEDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N2O6S/c1-2-27-19(26)11-6-3-4-8-13(11)21-15(22)10-14(17(21)23)28-16-12(18(24)25)7-5-9-20-16/h3-9,14H,2,10H2,1H3,(H,24,25)/p-1.
What are the key properties of 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3502219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).