2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid

C14H14INO4S — CID 168668381

IUPAC2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
SMILESCC(=O)SCC1CC(=O)N(c2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C14H14INO4S/c1-8(17)21-7-9-4-13(18)16(6-9)12-3-2-10(15)5-11(12)14(19)20/h2-3,5,9H,4,6-7H2,1H3,(H,19,20)
InChIKeyWRKHTLXIGOCYJI-UHFFFAOYSA-N
MW419.24 g/mol
LogP2.62
Rot. Bonds4

About 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid (PubChem CID 168668381) has the molecular formula C14H14INO4S and a molecular weight of 419.24 g/mol. Its IUPAC name is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
PubChem CID168668381
Molecular FormulaC14H14INO4S
Molecular Weight419.24 g/mol
Exact Mass418.97
IUPAC Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
SMILESCC(=O)SCC1CC(=O)N(c2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C14H14INO4S/c1-8(17)21-7-9-4-13(18)16(6-9)12-3-2-10(15)5-11(12)14(19)20/h2-3,5,9H,4,6-7H2,1H3,(H,19,20)
InChIKeyWRKHTLXIGOCYJI-UHFFFAOYSA-N
XLogP2.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.62
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

5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromo-5-fluorobenzoic acid
CID 168667907
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
4-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671435
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668419
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
CID 168697968
3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
CID 168667028
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid?
The IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid (CID 168668381) is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid.
What is the SMILES notation for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid?
The canonical SMILES for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid is CC(=O)SCC1CC(=O)N(c2ccc(I)cc2C(=O)O)C1.
What is the InChIKey of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid?
The InChIKey is WRKHTLXIGOCYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO4S/c1-8(17)21-7-9-4-13(18)16(6-9)12-3-2-10(15)5-11(12)14(19)20/h2-3,5,9H,4,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid?
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid has a molecular weight of 419.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid is sourced from PubChem (CID 168668381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).