[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C17H18N2O6S — CID 4832080

IUPAC[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C17H18N2O6S/c1-3-12-9-13(17(22)24-4-2)15(26-12)18-14(20)10-25-16(21)11-5-7-19(23)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyKZDSEVVPDLAPGU-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.92
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 4832080) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID4832080
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C17H18N2O6S/c1-3-12-9-13(17(22)24-4-2)15(26-12)18-14(20)10-25-16(21)11-5-7-19(23)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyKZDSEVVPDLAPGU-UHFFFAOYSA-N
XLogP1.92
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
2-[(Pyridin-3-ylcarbonyl)amino]ethyl thiophene-2-carboxylate
CID 649732
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
Ethyl 5-acetyl-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 896008
Methyl 5-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1245092
Methyl 5-[(diethylamino)carbonyl]-2-(isonicotinoylamino)-4-methyl-3-thiophenecarboxylate
CID 1293939
Ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 2416095
2-Methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2475711
1-{[3-(Ethoxycarbonyl)-5-phenylthiophen-2-yl]carbamoyl}ethyl 2-chloropyridine-3-carboxylate
CID 4026000
[2-[(3-Ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776315

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 4832080) is [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is KZDSEVVPDLAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-3-12-9-13(17(22)24-4-2)15(26-12)18-14(20)10-25-16(21)11-5-7-19(23)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,18,20).
What are the key properties of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 4832080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).