2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

C18H13N2O6S- — CID 6958772

IUPAC2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](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)/p-1/t13-/m1/s1
InChIKeyFZYGNDQYKIRTSO-CYBMUJFWSA-M
MW385.38 g/mol
LogP0.66
Rot. Bonds5

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

2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (PubChem CID 6958772) has the molecular formula C18H13N2O6S- and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
PubChem CID6958772
Molecular FormulaC18H13N2O6S-
Molecular Weight385.38 g/mol
Exact Mass385.05
IUPAC Name2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](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)/p-1/t13-/m1/s1
InChIKeyFZYGNDQYKIRTSO-CYBMUJFWSA-M
XLogP0.66
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.66
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-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 5054250
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 3502219
2-[(3R)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 27762751
2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 21167441
methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
CID 19631517
2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7902598
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
2-[(3S)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469376
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (CID 6958772) is 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is COC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ncccc3C(=O)[O-])C2=O)cc1.
What is the InChIKey of 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is FZYGNDQYKIRTSO-CYBMUJFWSA-M. 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)/p-1/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 6958772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).