2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C17H17N3O5S — CID 11100844

IUPAC2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccncc1)C2
InChIInChI=1S/C17H17N3O5S/c21-14(17(24)25)19-15-13(16(22)23)11-4-8-20(9-12(11)26-15)7-3-10-1-5-18-6-2-10/h1-2,5-6H,3-4,7-9H2,(H,19,21)(H,22,23)(H,24,25)
InChIKeyWFLNXQZSNQACIO-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.47
Rot. Bonds5

About 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 11100844) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID11100844
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccncc1)C2
InChIInChI=1S/C17H17N3O5S/c21-14(17(24)25)19-15-13(16(22)23)11-4-8-20(9-12(11)26-15)7-3-10-1-5-18-6-2-10/h1-2,5-6H,3-4,7-9H2,(H,19,21)(H,22,23)(H,24,25)
InChIKeyWFLNXQZSNQACIO-UHFFFAOYSA-N
XLogP1.47
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 11100844) is 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccncc1)C2.
What is the InChIKey of 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is WFLNXQZSNQACIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-14(17(24)25)19-15-13(16(22)23)11-4-8-20(9-12(11)26-15)7-3-10-1-5-18-6-2-10/h1-2,5-6H,3-4,7-9H2,(H,19,21)(H,22,23)(H,24,25).
What are the key properties of 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 375.41 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxaloamino)-6-(2-pyridin-4-ylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 11100844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).