2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C16H11N3O6S — CID 2225755

IUPAC2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C16H11N3O6S/c20-13-8-12(26-14-11(16(22)23)5-2-6-17-14)15(21)18(13)9-3-1-4-10(7-9)19(24)25/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1
InChIKeySXGGDPZDAAMFHW-LBPRGKRZSA-N
MW373.35 g/mol
LogP2.11
Rot. Bonds5

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

2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2225755) has the molecular formula C16H11N3O6S and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2225755
Molecular FormulaC16H11N3O6S
Molecular Weight373.35 g/mol
Exact Mass373.04
IUPAC Name2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C16H11N3O6S/c20-13-8-12(26-14-11(16(22)23)5-2-6-17-14)15(21)18(13)9-3-1-4-10(7-9)19(24)25/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1
InChIKeySXGGDPZDAAMFHW-LBPRGKRZSA-N
XLogP2.11
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 27762751
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
2-[(3S)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469376
2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 19058038
2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469384
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7060641
2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 5074619
2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 5054250
(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55881407
2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 21167441
3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 66525521
3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 18870768

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2225755) is 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is SXGGDPZDAAMFHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H11N3O6S/c20-13-8-12(26-14-11(16(22)23)5-2-6-17-14)15(21)18(13)9-3-1-4-10(7-9)19(24)25/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 373.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2225755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).