2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid

C16H19NO6S — CID 168666921

IUPAC2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(=O)O)c(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C16H19NO6S/c1-9(18)24-8-10-4-14(19)17(7-10)12-5-11(22-2)6-13(23-3)15(12)16(20)21/h5-6,10H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyNBAYLDYRXMEBLT-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid (PubChem CID 168666921) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid
PubChem CID168666921
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(=O)O)c(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C16H19NO6S/c1-9(18)24-8-10-4-14(19)17(7-10)12-5-11(22-2)6-13(23-3)15(12)16(20)21/h5-6,10H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyNBAYLDYRXMEBLT-UHFFFAOYSA-N
XLogP2.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666825
S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666848
S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667023
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666801
S-[[1-[(2,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666820
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
CID 168667028
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromo-5-fluorobenzoic acid
CID 168667907
S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666774

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid?
The IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid (CID 168666921) is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid.
What is the SMILES notation for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid?
The canonical SMILES for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid is COc1cc(OC)c(C(=O)O)c(N2CC(CSC(C)=O)CC2=O)c1.
What is the InChIKey of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid?
The InChIKey is NBAYLDYRXMEBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-9(18)24-8-10-4-14(19)17(7-10)12-5-11(22-2)6-13(23-3)15(12)16(20)21/h5-6,10H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid?
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid has a molecular weight of 353.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid is sourced from PubChem (CID 168666921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).