3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid

C15H18N2O4S — CID 168667028

IUPAC3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
SMILESCC(=O)SCC1CC(=O)N(c2cc(C(=O)O)cc(N)c2C)C1
InChIInChI=1S/C15H18N2O4S/c1-8-12(16)4-11(15(20)21)5-13(8)17-6-10(3-14(17)19)7-22-9(2)18/h4-5,10H,3,6-7,16H2,1-2H3,(H,20,21)
InChIKeyKSLDDJSEXYQGPJ-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.91
Rot. Bonds4

About 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid

3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid (PubChem CID 168667028) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
PubChem CID168667028
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
SMILESCC(=O)SCC1CC(=O)N(c2cc(C(=O)O)cc(N)c2C)C1
InChIInChI=1S/C15H18N2O4S/c1-8-12(16)4-11(15(20)21)5-13(8)17-6-10(3-14(17)19)7-22-9(2)18/h4-5,10H,3,6-7,16H2,1-2H3,(H,20,21)
InChIKeyKSLDDJSEXYQGPJ-UHFFFAOYSA-N
XLogP1.91
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 168675866
3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708761
3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168702448
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168668682
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromo-5-fluorobenzoic acid
CID 168667907
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(5-tert-butyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666276

Frequently Asked Questions

What is the IUPAC name of 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid?
The IUPAC name of 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid (CID 168667028) is 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid?
The canonical SMILES for 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid is CC(=O)SCC1CC(=O)N(c2cc(C(=O)O)cc(N)c2C)C1.
What is the InChIKey of 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid?
The InChIKey is KSLDDJSEXYQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-8-12(16)4-11(15(20)21)5-13(8)17-6-10(3-14(17)19)7-22-9(2)18/h4-5,10H,3,6-7,16H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid?
3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid is sourced from PubChem (CID 168667028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).