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

C18H17N3O7S — CID 59904015

IUPAC5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC(CNC(=O)c1ccccc1O)NC2
InChIInChI=1S/C18H17N3O7S/c22-11-4-2-1-3-9(11)14(23)20-6-8-5-10-12(7-19-8)29-16(13(10)17(25)26)21-15(24)18(27)28/h1-4,8,19,22H,5-7H2,(H,20,23)(H,21,24)(H,25,26)(H,27,28)
InChIKeyBMTXJGGRSWSJHN-UHFFFAOYSA-N
MW419.42 g/mol
LogP0.62
Rot. Bonds5

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

5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 59904015) has the molecular formula C18H17N3O7S and a molecular weight of 419.42 g/mol. Its IUPAC name is 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID59904015
Molecular FormulaC18H17N3O7S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC(CNC(=O)c1ccccc1O)NC2
InChIInChI=1S/C18H17N3O7S/c22-11-4-2-1-3-9(11)14(23)20-6-8-5-10-12(7-19-8)29-16(13(10)17(25)26)21-15(24)18(27)28/h1-4,8,19,22H,5-7H2,(H,20,23)(H,21,24)(H,25,26)(H,27,28)
InChIKeyBMTXJGGRSWSJHN-UHFFFAOYSA-N
XLogP0.62
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 59904015) is 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC(CNC(=O)c1ccccc1O)NC2.
What is the InChIKey of 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is BMTXJGGRSWSJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7S/c22-11-4-2-1-3-9(11)14(23)20-6-8-5-10-12(7-19-8)29-16(13(10)17(25)26)21-15(24)18(27)28/h1-4,8,19,22H,5-7H2,(H,20,23)(H,21,24)(H,25,26)(H,27,28).
What are the key properties of 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 0.62, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxybenzoyl)amino]methyl]-2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 59904015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).