methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate

C21H20N2O4S — CID 2411794

IUPACmethyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3cccc[n+]3[O-])c2C)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-12-18(19(24)13-28-20-6-4-5-11-22(20)26)15(2)23(14)17-9-7-16(8-10-17)21(25)27-3/h4-12H,13H2,1-3H3
InChIKeyWDTOIGNDNRFXAC-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.49
Rot. Bonds6

About methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate (PubChem CID 2411794) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
PubChem CID2411794
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3cccc[n+]3[O-])c2C)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-12-18(19(24)13-28-20-6-4-5-11-22(20)26)15(2)23(14)17-9-7-16(8-10-17)21(25)27-3/h4-12H,13H2,1-3H3
InChIKeyWDTOIGNDNRFXAC-UHFFFAOYSA-N
XLogP3.49
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

VU0155094
CID 4043841
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
(4-Nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2427957
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2571237
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764933
Methyl 4-{[(2-pyridinylthio)acetyl]amino}benzoate
CID 892607
Methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 73058504
2-((1-(4-(Methoxycarbonyl)phenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 3149580
Methyl 3-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 8152070
Ethyl 2-methyl-6-phenyl-4-(1,3-thiazol-2-yl)pyridine-3-carboxylate
CID 11232567
2-({1-[2-(Ethoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2937427
2-((1-(4-(Ethoxycarbonyl)phenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2973775

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate (CID 2411794) is methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3cccc[n+]3[O-])c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate?
The InChIKey is WDTOIGNDNRFXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-12-18(19(24)13-28-20-6-4-5-11-22(20)26)15(2)23(14)17-9-7-16(8-10-17)21(25)27-3/h4-12H,13H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2411794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).