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

C20H16ClN3O7S — CID 18893783

IUPAC4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2cc(C(=O)O)ccc2Cl)C1=O
InChIInChI=1S/C20H16ClN3O7S/c1-24-16(26)8-14(18(24)27)32-17-11(3-2-6-22-17)20(30)31-9-15(25)23-13-7-10(19(28)29)4-5-12(13)21/h2-7,14H,8-9H2,1H3,(H,23,25)(H,28,29)
InChIKeyYMWJKAAJGWQWQE-UHFFFAOYSA-N
MW477.88 g/mol
LogP2.08
Rot. Bonds7

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

4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid (PubChem CID 18893783) has the molecular formula C20H16ClN3O7S and a molecular weight of 477.88 g/mol. Its IUPAC name is 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
PubChem CID18893783
Molecular FormulaC20H16ClN3O7S
Molecular Weight477.88 g/mol
Exact Mass477.04
IUPAC Name4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2cc(C(=O)O)ccc2Cl)C1=O
InChIInChI=1S/C20H16ClN3O7S/c1-24-16(26)8-14(18(24)27)32-17-11(3-2-6-22-17)20(30)31-9-15(25)23-13-7-10(19(28)29)4-5-12(13)21/h2-7,14H,8-9H2,1H3,(H,23,25)(H,28,29)
InChIKeyYMWJKAAJGWQWQE-UHFFFAOYSA-N
XLogP2.08
TPSA142.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
CID 18893784
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893739
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893733
[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
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893671
[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-oxo-2-thiophen-2-ylethyl) 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893648
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893673
[2-(2-bromoanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893659
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893657

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid (CID 18893783) is 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid is CN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2cc(C(=O)O)ccc2Cl)C1=O.
What is the InChIKey of 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid?
The InChIKey is YMWJKAAJGWQWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O7S/c1-24-16(26)8-14(18(24)27)32-17-11(3-2-6-22-17)20(30)31-9-15(25)23-13-7-10(19(28)29)4-5-12(13)21/h2-7,14H,8-9H2,1H3,(H,23,25)(H,28,29).
What are the key properties of 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid?
4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid has a molecular weight of 477.88 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 18893783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).