5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid

C17H11NO5S — CID 57000305

IUPAC5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc(-c2ccc3ccccc3c2)cc1C(=O)O
InChIInChI=1S/C17H11NO5S/c19-14(17(22)23)18-15-12(16(20)21)8-13(24-15)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyMFTUYVZREWLWMG-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.29
Rot. Bonds3

About 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid

5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid (PubChem CID 57000305) has the molecular formula C17H11NO5S and a molecular weight of 341.34 g/mol. Its IUPAC name is 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid
PubChem CID57000305
Molecular FormulaC17H11NO5S
Molecular Weight341.34 g/mol
Exact Mass341.04
IUPAC Name5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid
SMILESO=C(O)C(=O)Nc1sc(-c2ccc3ccccc3c2)cc1C(=O)O
InChIInChI=1S/C17H11NO5S/c19-14(17(22)23)18-15-12(16(20)21)8-13(24-15)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyMFTUYVZREWLWMG-UHFFFAOYSA-N
XLogP3.29
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_G(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid (CID 57000305) is 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid is O=C(O)C(=O)Nc1sc(-c2ccc3ccccc3c2)cc1C(=O)O.
What is the InChIKey of 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid?
The InChIKey is MFTUYVZREWLWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5S/c19-14(17(22)23)18-15-12(16(20)21)8-13(24-15)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid?
5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid has a molecular weight of 341.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 57000305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).