4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid

C14H14BrNO4S — CID 168668349

IUPAC4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
SMILESCC(=O)SCC1CC(=O)N(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C14H14BrNO4S/c1-8(17)21-7-9-4-13(18)16(6-9)12-3-2-10(14(19)20)5-11(12)15/h2-3,5,9H,4,6-7H2,1H3,(H,19,20)
InChIKeyKPSIQADXBOEGIW-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.78
Rot. Bonds4

About 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid

4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid (PubChem CID 168668349) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
PubChem CID168668349
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Name4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
SMILESCC(=O)SCC1CC(=O)N(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C14H14BrNO4S/c1-8(17)21-7-9-4-13(18)16(6-9)12-3-2-10(14(19)20)5-11(12)15/h2-3,5,9H,4,6-7H2,1H3,(H,19,20)
InChIKeyKPSIQADXBOEGIW-UHFFFAOYSA-N
XLogP2.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168668287
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromo-5-fluorobenzoic acid
CID 168667907
3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
CID 168667028
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
S-[[1-(5-bromo-4-oxo-1H-pyridin-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668914
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510

Frequently Asked Questions

What is the IUPAC name of 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid?
The IUPAC name of 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid (CID 168668349) is 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid.
What is the SMILES notation for 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid?
The canonical SMILES for 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid is CC(=O)SCC1CC(=O)N(c2ccc(C(=O)O)cc2Br)C1.
What is the InChIKey of 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid?
The InChIKey is KPSIQADXBOEGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-8(17)21-7-9-4-13(18)16(6-9)12-3-2-10(14(19)20)5-11(12)15/h2-3,5,9H,4,6-7H2,1H3,(H,19,20).
What are the key properties of 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid?
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid has a molecular weight of 372.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid is sourced from PubChem (CID 168668349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).