[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

C18H18N2O6S — CID 2125090

IUPAC[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H18N2O6S/c1-2-25-18(23)15-13(11-5-6-11)10-27-16(15)19-14(21)9-26-17(22)12-4-3-7-20(24)8-12/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,19,21)
InChIKeyXAYIVQNUFKJQNX-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.23
Rot. Bonds7

About [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 2125090) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID2125090
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H18N2O6S/c1-2-25-18(23)15-13(11-5-6-11)10-27-16(15)19-14(21)9-26-17(22)12-4-3-7-20(24)8-12/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,19,21)
InChIKeyXAYIVQNUFKJQNX-UHFFFAOYSA-N
XLogP2.23
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 2125090) is [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is XAYIVQNUFKJQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-2-25-18(23)15-13(11-5-6-11)10-27-16(15)19-14(21)9-26-17(22)12-4-3-7-20(24)8-12/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,19,21).
What are the key properties of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2125090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).