2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C18H14N2O6S — CID 3149580

IUPAC2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H14N2O6S/c1-26-18(25)10-4-6-11(7-5-10)20-14(21)9-13(16(20)22)27-15-12(17(23)24)3-2-8-19-15/h2-8,13H,9H2,1H3,(H,23,24)
InChIKeyFZYGNDQYKIRTSO-UHFFFAOYSA-N
MW386.39 g/mol
LogP1.99
Rot. Bonds5

About 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 3149580) has the molecular formula C18H14N2O6S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID3149580
Molecular FormulaC18H14N2O6S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H14N2O6S/c1-26-18(25)10-4-6-11(7-5-10)20-14(21)9-13(16(20)22)27-15-12(17(23)24)3-2-8-19-15/h2-8,13H,9H2,1H3,(H,23,24)
InChIKeyFZYGNDQYKIRTSO-UHFFFAOYSA-N
XLogP1.99
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
2-({1-[3-(Ethoxycarbonyl)-5-ethyl-2-thienyl]-2,5-dioxo-3-pyrrolidinyl}thio)nicotinic acid
CID 2939423
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
Methyl 2-[2-(pyridin-2-ylsulfanyl)acetamido]benzoate
CID 667093
2-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-nicotinic acid
CID 644588
4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzoic acid
CID 1537105
Methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
CID 2411794
2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2873767
2-({1-[4-(Difluoromethoxy)phenyl]-2,5-dioxo-3-pyrrolidinyl}thio)nicotinic acid
CID 2937645
2-({1-[3-(Methoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2939723
Ethyl 2-({2-[methyl(phenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3237589

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 3149580) is 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is COC(=O)c1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is FZYGNDQYKIRTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S/c1-26-18(25)10-4-6-11(7-5-10)20-14(21)9-13(16(20)22)27-15-12(17(23)24)3-2-8-19-15/h2-8,13H,9H2,1H3,(H,23,24).
What are the key properties of 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 386.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 3149580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).