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

C16H15N3O5S — CID 10981284

IUPAC2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1cccnc1)C2
InChIInChI=1S/C16H15N3O5S/c20-13(16(23)24)18-14-12(15(21)22)10-3-5-19(8-11(10)25-14)7-9-2-1-4-17-6-9/h1-2,4,6H,3,5,7-8H2,(H,18,20)(H,21,22)(H,23,24)
InChIKeyCPBBXECXUZCULL-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.42
Rot. Bonds4

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

2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 10981284) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID10981284
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1cccnc1)C2
InChIInChI=1S/C16H15N3O5S/c20-13(16(23)24)18-14-12(15(21)22)10-3-5-19(8-11(10)25-14)7-9-2-1-4-17-6-9/h1-2,4,6H,3,5,7-8H2,(H,18,20)(H,21,22)(H,23,24)
InChIKeyCPBBXECXUZCULL-UHFFFAOYSA-N
XLogP1.42
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.42
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-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 10981284) is 2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1cccnc1)C2.
What is the InChIKey of 2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is CPBBXECXUZCULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c20-13(16(23)24)18-14-12(15(21)22)10-3-5-19(8-11(10)25-14)7-9-2-1-4-17-6-9/h1-2,4,6H,3,5,7-8H2,(H,18,20)(H,21,22)(H,23,24).
What are the key properties of 2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxaloamino)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 10981284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).