2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid

C14H13NO3S — CID 176524032

IUPAC2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
SMILESCc1ccc(NC2=C(C(=O)O)C(=C=O)CS2)cc1C
InChIInChI=1S/C14H13NO3S/c1-8-3-4-11(5-9(8)2)15-13-12(14(17)18)10(6-16)7-19-13/h3-5,15H,7H2,1-2H3,(H,17,18)
InChIKeySHXPEIAEUGUUAI-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.52
Rot. Bonds3

About 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid

2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid (PubChem CID 176524032) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
PubChem CID176524032
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
SMILESCc1ccc(NC2=C(C(=O)O)C(=C=O)CS2)cc1C
InChIInChI=1S/C14H13NO3S/c1-8-3-4-11(5-9(8)2)15-13-12(14(17)18)10(6-16)7-19-13/h3-5,15H,7H2,1-2H3,(H,17,18)
InChIKeySHXPEIAEUGUUAI-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid (CID 176524032) is 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid is Cc1ccc(NC2=C(C(=O)O)C(=C=O)CS2)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The InChIKey is SHXPEIAEUGUUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-8-3-4-11(5-9(8)2)15-13-12(14(17)18)10(6-16)7-19-13/h3-5,15H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid is sourced from PubChem (CID 176524032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).