2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

C17H15N3O6S — CID 22083398

IUPAC2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC(C(=O)Nc1ccccc1)NC2
InChIInChI=1S/C17H15N3O6S/c21-13(19-8-4-2-1-3-5-8)10-6-9-11(7-18-10)27-15(12(9)16(23)24)20-14(22)17(25)26/h1-5,10,18H,6-7H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeySALULCFOHOEYQF-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.12
Rot. Bonds4

About 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 22083398) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID22083398
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Name2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC(C(=O)Nc1ccccc1)NC2
InChIInChI=1S/C17H15N3O6S/c21-13(19-8-4-2-1-3-5-8)10-6-9-11(7-18-10)27-15(12(9)16(23)24)20-14(22)17(25)26/h1-5,10,18H,6-7H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeySALULCFOHOEYQF-UHFFFAOYSA-N
XLogP1.12
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 59904015
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
6-benzoyl-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 10872447
6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 58954553
2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 142049270
(5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 10302508
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692281
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
(3R)-N-pentan-3-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
CID 14925508
(3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
CID 14925493

Frequently Asked Questions

What is the IUPAC name of 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 22083398) is 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC(C(=O)Nc1ccccc1)NC2.
What is the InChIKey of 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is SALULCFOHOEYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c21-13(19-8-4-2-1-3-5-8)10-6-9-11(7-18-10)27-15(12(9)16(23)24)20-14(22)17(25)26/h1-5,10,18H,6-7H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxaloamino)-5-(phenylcarbamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 22083398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).