2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid

C15H15NO6S — CID 168667919

IUPAC2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(=O)SCC1CC(=O)N(c2c(C(=O)O)cccc2C(=O)O)C1
InChIInChI=1S/C15H15NO6S/c1-8(17)23-7-9-5-12(18)16(6-9)13-10(14(19)20)3-2-4-11(13)15(21)22/h2-4,9H,5-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyINLRSASKWDZSHH-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.72
Rot. Bonds5

About 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 168667919) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID168667919
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(=O)SCC1CC(=O)N(c2c(C(=O)O)cccc2C(=O)O)C1
InChIInChI=1S/C15H15NO6S/c1-8(17)23-7-9-5-12(18)16(6-9)13-10(14(19)20)3-2-4-11(13)15(21)22/h2-4,9H,5-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyINLRSASKWDZSHH-UHFFFAOYSA-N
XLogP1.72
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(3-acetyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666405
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
S-[[1-[2-(hydroxymethyl)-6-methylphenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667352
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668419
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168700387
S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668806
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid (CID 168667919) is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid is CC(=O)SCC1CC(=O)N(c2c(C(=O)O)cccc2C(=O)O)C1.
What is the InChIKey of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is INLRSASKWDZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S/c1-8(17)23-7-9-5-12(18)16(6-9)13-10(14(19)20)3-2-4-11(13)15(21)22/h2-4,9H,5-7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 168667919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).