4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

C58H42Br3ClFN3O11S3 — CID 158714017

About 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (PubChem CID 158714017) has the molecular formula C58H42Br3ClFN3O11S3 and a molecular weight of 1347.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
• PubChem CID: 158714017
• Molecular Formula: C58H42Br3ClFN3O11S3
• Molecular Weight: 1347.35 g/mol
• Exact Mass: 1342.92
• IUPAC Name: 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
• SMILES: O=C(CCc1ccccc1)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)OCc1ccccc1Cl.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)OCc1ccccc1F
• InChI: InChI=1S/C20H16BrNO3S.C19H13BrClNO4S.C19H13BrFNO4S/c21-15-9-7-14(8-10-15)16-12-26-19(18(16)20(24)25)22-17(23)11-6-13-4-2-1-3-5-13;2*20-13-7-5-11(6-8-13)14-10-27-17(16(14)18(23)24)22-19(25)26-9-12-3-1-2-4-15(12)21/h1-5,7-10,12H,6,11H2,(H,22,23)(H,24,25);2*1-8,10H,9H2,(H,22,25)(H,23,24)
• InChIKey: IJBVAHYIJKXGSG-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 217.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1347.35
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (CID 158714017) is 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is O=C(CCc1ccccc1)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)OCc1ccccc1Cl.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)OCc1ccccc1F.

What is the InChIKey of 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?

The InChIKey is IJBVAHYIJKXGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO3S.C19H13BrClNO4S.C19H13BrFNO4S/c21-15-9-7-14(8-10-15)16-12-26-19(18(16)20(24)25)22-17(23)11-6-13-4-2-1-3-5-13;2*20-13-7-5-11(6-8-13)14-10-27-17(16(14)18(23)24)22-19(25)26-9-12-3-1-2-4-15(12)21/h1-5,7-10,12H,6,11H2,(H,22,23)(H,24,25);2*1-8,10H,9H2,(H,22,25)(H,23,24).

What are the key properties of 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?

4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 1347.35 g/mol, XLogP of 17.49, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 158714017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).