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

C18H16N2O6S2 — CID 2939723

IUPAC2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)c1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc(C)c1C
InChIInChI=1S/C18H16N2O6S2/c1-8-9(2)27-16(13(8)18(25)26-3)20-12(21)7-11(15(20)22)28-14-10(17(23)24)5-4-6-19-14/h4-6,11H,7H2,1-3H3,(H,23,24)
InChIKeyGIDXZXAABGJBOC-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.67
Rot. Bonds5

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

2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2939723) has the molecular formula C18H16N2O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2939723
Molecular FormulaC18H16N2O6S2
Molecular Weight420.47 g/mol
Exact Mass420.04
IUPAC Name2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)c1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc(C)c1C
InChIInChI=1S/C18H16N2O6S2/c1-8-9(2)27-16(13(8)18(25)26-3)20-12(21)7-11(15(20)22)28-14-10(17(23)24)5-4-6-19-14/h4-6,11H,7H2,1-3H3,(H,23,24)
InChIKeyGIDXZXAABGJBOC-UHFFFAOYSA-N
XLogP2.67
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
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 5-[(diethylamino)carbonyl]-2-(isonicotinoylamino)-4-methyl-3-thiophenecarboxylate
CID 1293939
Methyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1313057
2-Methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2475711
2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2873767
2-{[1-(Pyrrolidin-1-ylcarbonyl)propyl]thio}nicotinic acid
CID 3242462
2-{[(Dipropylcarbamoyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4130454
Ethyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 840043

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2939723) is 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is COC(=O)c1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc(C)c1C.
What is the InChIKey of 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is GIDXZXAABGJBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S2/c1-8-9(2)27-16(13(8)18(25)26-3)20-12(21)7-11(15(20)22)28-14-10(17(23)24)5-4-6-19-14/h4-6,11H,7H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2939723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).