[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

C19H15BrFN3O5S — CID 18893733

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C19H15BrFN3O5S/c1-24-16(26)8-14(18(24)27)30-17-11(3-2-6-22-17)19(28)29-9-15(25)23-13-5-4-10(20)7-12(13)21/h2-7,14H,8-9H2,1H3,(H,23,25)
InChIKeyQBZIOJSFJMTOIA-UHFFFAOYSA-N
MW496.31 g/mol
LogP2.63
Rot. Bonds6

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (PubChem CID 18893733) has the molecular formula C19H15BrFN3O5S and a molecular weight of 496.31 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
PubChem CID18893733
Molecular FormulaC19H15BrFN3O5S
Molecular Weight496.31 g/mol
Exact Mass494.99
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C19H15BrFN3O5S/c1-24-16(26)8-14(18(24)27)30-17-11(3-2-6-22-17)19(28)29-9-15(25)23-13-5-4-10(20)7-12(13)21/h2-7,14H,8-9H2,1H3,(H,23,25)
InChIKeyQBZIOJSFJMTOIA-UHFFFAOYSA-N
XLogP2.63
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572697
[2-(4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893754
4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
CID 18893783
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-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893780
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893655
(2-oxo-2-thiophen-2-ylethyl) 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893648
[2-(2-bromoanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893659
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2457826
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893675
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893671

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (CID 18893733) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is CN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(Br)cc2F)C1=O.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The InChIKey is QBZIOJSFJMTOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O5S/c1-24-16(26)8-14(18(24)27)30-17-11(3-2-6-22-17)19(28)29-9-15(25)23-13-5-4-10(20)7-12(13)21/h2-7,14H,8-9H2,1H3,(H,23,25).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate has a molecular weight of 496.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 18893733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).