2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid

C13H10FNO3S — CID 176535150

IUPAC2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
SMILESCc1ccc(NC2=C(C(=O)O)C(=C=O)CS2)cc1F
InChIInChI=1S/C13H10FNO3S/c1-7-2-3-9(4-10(7)14)15-12-11(13(17)18)8(5-16)6-19-12/h2-4,15H,6H2,1H3,(H,17,18)
InChIKeyVONFPNWEUXDIIP-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.35
Rot. Bonds3

About 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid

2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid (PubChem CID 176535150) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
PubChem CID176535150
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
SMILESCc1ccc(NC2=C(C(=O)O)C(=C=O)CS2)cc1F
InChIInChI=1S/C13H10FNO3S/c1-7-2-3-9(4-10(7)14)15-12-11(13(17)18)8(5-16)6-19-12/h2-4,15H,6H2,1H3,(H,17,18)
InChIKeyVONFPNWEUXDIIP-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.35
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-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid (CID 176535150) is 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid is Cc1ccc(NC2=C(C(=O)O)C(=C=O)CS2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The InChIKey is VONFPNWEUXDIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c1-7-2-3-9(4-10(7)14)15-12-11(13(17)18)8(5-16)6-19-12/h2-4,15H,6H2,1H3,(H,17,18).
What are the key properties of 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid is sourced from PubChem (CID 176535150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).