4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid

C20H13BrF2N2O4S — CID 143954380

About 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid

4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 143954380) has the molecular formula C20H13BrF2N2O4S and a molecular weight of 495.30 g/mol. Its IUPAC name is 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid
• PubChem CID: 143954380
• Molecular Formula: C20H13BrF2N2O4S
• Molecular Weight: 495.30 g/mol
• Exact Mass: 493.97
• IUPAC Name: 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid
• SMILES: O=C(Nc1scc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2c(o1)CCCC=C2
• InChI: InChI=1S/C20H13BrF2N2O4S/c21-11-7-6-9(15(22)16(11)23)10-8-30-19(14(10)20(27)28)25-17(26)18-24-12-4-2-1-3-5-13(12)29-18/h2,4,6-8H,1,3,5H2,(H,25,26)(H,27,28)
• InChIKey: JSUWZBQZCDITPM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.30
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid (CID 143954380) is 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2c(o1)CCCC=C2.

What is the InChIKey of 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid?

The InChIKey is JSUWZBQZCDITPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N2O4S/c21-11-7-6-9(15(22)16(11)23)10-8-30-19(14(10)20(27)28)25-17(26)18-24-12-4-2-1-3-5-13(12)29-18/h2,4,6-8H,1,3,5H2,(H,25,26)(H,27,28).

What are the key properties of 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid?

4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 495.30 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 143954380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).