4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid

C20H17N3O7S — CID 18893784

IUPAC4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C20H17N3O7S/c1-23-16(25)9-14(18(23)26)31-17-13(3-2-8-21-17)20(29)30-10-15(24)22-12-6-4-11(5-7-12)19(27)28/h2-8,14H,9-10H2,1H3,(H,22,24)(H,27,28)
InChIKeyLJEXNFTYQBFEAC-UHFFFAOYSA-N
MW443.44 g/mol
LogP1.42
Rot. Bonds7

About 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid

4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid (PubChem CID 18893784) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
PubChem CID18893784
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Name4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C20H17N3O7S/c1-23-16(25)9-14(18(23)26)31-17-13(3-2-8-21-17)20(29)30-10-15(24)22-12-6-4-11(5-7-12)19(27)28/h2-8,14H,9-10H2,1H3,(H,22,24)(H,27,28)
InChIKeyLJEXNFTYQBFEAC-UHFFFAOYSA-N
XLogP1.42
TPSA142.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893754
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893780
4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
CID 18893783
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893739
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893655
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893771
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893733
(2-oxo-2-thiophen-2-ylethyl) 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893648
2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
CID 18893723
[2-(4-butoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893709
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893673
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid (CID 18893784) is 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid is CN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid?
The InChIKey is LJEXNFTYQBFEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-23-16(25)9-14(18(23)26)31-17-13(3-2-8-21-17)20(29)30-10-15(24)22-12-6-4-11(5-7-12)19(27)28/h2-8,14H,9-10H2,1H3,(H,22,24)(H,27,28).
What are the key properties of 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid?
4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid has a molecular weight of 443.44 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 18893784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).