3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid

C13H12INO4S — CID 168706490

IUPAC3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
SMILESCC(=O)SC1CC(=O)N(c2cc(C(=O)O)ccc2I)C1
InChIInChI=1S/C13H12INO4S/c1-7(16)20-9-5-12(17)15(6-9)11-4-8(13(18)19)2-3-10(11)14/h2-4,9H,5-6H2,1H3,(H,18,19)
InChIKeyAALZULZPUMOAQY-UHFFFAOYSA-N
MW405.21 g/mol
LogP2.37
Rot. Bonds3

About 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid

3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid (PubChem CID 168706490) has the molecular formula C13H12INO4S and a molecular weight of 405.21 g/mol. Its IUPAC name is 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid.

Molecular Properties

Compound Name3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
PubChem CID168706490
Molecular FormulaC13H12INO4S
Molecular Weight405.21 g/mol
Exact Mass404.95
IUPAC Name3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
SMILESCC(=O)SC1CC(=O)N(c2cc(C(=O)O)ccc2I)C1
InChIInChI=1S/C13H12INO4S/c1-7(16)20-9-5-12(17)15(6-9)11-4-8(13(18)19)2-3-10(11)14/h2-4,9H,5-6H2,1H3,(H,18,19)
InChIKeyAALZULZPUMOAQY-UHFFFAOYSA-N
XLogP2.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-chlorobenzoic acid
CID 168706756
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706694
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid?
The IUPAC name of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid (CID 168706490) is 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid.
What is the SMILES notation for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid?
The canonical SMILES for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid is CC(=O)SC1CC(=O)N(c2cc(C(=O)O)ccc2I)C1.
What is the InChIKey of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid?
The InChIKey is AALZULZPUMOAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4S/c1-7(16)20-9-5-12(17)15(6-9)11-4-8(13(18)19)2-3-10(11)14/h2-4,9H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid?
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid has a molecular weight of 405.21 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid is sourced from PubChem (CID 168706490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).