ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate

C10H10N2O3S — CID 176891775

IUPACethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate
SMILESCCOC(=O)c1sc2c[n+]([O-])ccc2c1N
InChIInChI=1S/C10H10N2O3S/c1-2-15-10(13)9-8(11)6-3-4-12(14)5-7(6)16-9/h3-5H,2,11H2,1H3
InChIKeyOUJSFLHKDYDTDD-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.29
Rot. Bonds2

About ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate

ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate (PubChem CID 176891775) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate
PubChem CID176891775
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Nameethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate
SMILESCCOC(=O)c1sc2c[n+]([O-])ccc2c1N
InChIInChI=1S/C10H10N2O3S/c1-2-15-10(13)9-8(11)6-3-4-12(14)5-7(6)16-9/h3-5H,2,11H2,1H3
InChIKeyOUJSFLHKDYDTDD-UHFFFAOYSA-N
XLogP1.29
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate (CID 176891775) is ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate is CCOC(=O)c1sc2c[n+]([O-])ccc2c1N.
What is the InChIKey of ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate?
The InChIKey is OUJSFLHKDYDTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-2-15-10(13)9-8(11)6-3-4-12(14)5-7(6)16-9/h3-5H,2,11H2,1H3.
What are the key properties of ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate?
ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate has a molecular weight of 238.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate is sourced from PubChem (CID 176891775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).