2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid

C12H12N2O4S — CID 61301441

IUPAC2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
SMILESCCN1C(=O)CC(Sc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C12H12N2O4S/c1-2-14-10(15)6-8(11(14)16)19-9-5-7(12(17)18)3-4-13-9/h3-5,8H,2,6H2,1H3,(H,17,18)
InChIKeyNECBOSYBXCHGFG-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.02
Rot. Bonds4

About 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid

2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid (PubChem CID 61301441) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
PubChem CID61301441
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
SMILESCCN1C(=O)CC(Sc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C12H12N2O4S/c1-2-14-10(15)6-8(11(14)16)19-9-5-7(12(17)18)3-4-13-9/h3-5,8H,2,6H2,1H3,(H,17,18)
InChIKeyNECBOSYBXCHGFG-UHFFFAOYSA-N
XLogP1.02
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
CID 61301262
4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
CID 79555139
2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 138591006
2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
CID 55208597
6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 61304765
2-(6-methylsulfanylpyrimidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 106972467
2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300490
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
CID 114619584
2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7379246
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid (CID 61301441) is 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid is CCN1C(=O)CC(Sc2cc(C(=O)O)ccn2)C1=O.
What is the InChIKey of 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is NECBOSYBXCHGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-14-10(15)6-8(11(14)16)19-9-5-7(12(17)18)3-4-13-9/h3-5,8H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid?
2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61301441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).