4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid

C17H10F2N2O5S2 — CID 123420348

About 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 123420348) has the molecular formula C17H10F2N2O5S2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 123420348
• Molecular Formula: C17H10F2N2O5S2
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.00
• IUPAC Name: 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)c3sc(N=O)cc3O)c2C(=O)O)c(F)c1F
• InChI: InChI=1S/C17H10F2N2O5S2/c1-6-2-3-7(13(19)12(6)18)8-5-27-16(11(8)17(24)25)20-15(23)14-9(22)4-10(21-26)28-14/h2-5,22H,1H3,(H,20,23)(H,24,25)
• InChIKey: ZWAVKTGWDMQWOA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 116.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 123420348) is 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3sc(N=O)cc3O)c2C(=O)O)c(F)c1F.

What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is ZWAVKTGWDMQWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O5S2/c1-6-2-3-7(13(19)12(6)18)8-5-27-16(11(8)17(24)25)20-15(23)14-9(22)4-10(21-26)28-14/h2-5,22H,1H3,(H,20,23)(H,24,25).

What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid?

4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123420348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).