4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid

C61H40BrCl2F2N7O9S3 — CID 123487347

About 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 123487347) has the molecular formula C61H40BrCl2F2N7O9S3 and a molecular weight of 1300.04 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid
• PubChem CID: 123487347
• Molecular Formula: C61H40BrCl2F2N7O9S3
• Molecular Weight: 1300.04 g/mol
• Exact Mass: 1297.06
• IUPAC Name: 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid
• SMILES: Cc1cccc2nc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)c(F)n12.Cc1cccn2c(F)c(C(=O)Nc3scc(-c4ccc(Br)cc4)c3C(=O)O)nc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccn2c1
• InChI: InChI=1S/C21H14ClFN2O3S.C20H13BrFN3O3S.C20H13ClN2O3S/c1-11-3-2-4-17-24-19(20(23)25(11)17)15(26)9-16-18(21(27)28)14(10-29-16)12-5-7-13(22)8-6-12;1-10-3-2-8-25-16(22)15(23-17(10)25)18(26)24-19-14(20(27)28)13(9-29-19)11-4-6-12(21)7-5-11;21-14-6-4-12(5-7-14)16-11-27-19(17(16)20(25)26)22-18(24)13-9-15-3-1-2-8-23(15)10-13/h2-8,10H,9H2,1H3,(H,27,28);2-9H,1H3,(H,24,26)(H,27,28);1-11H,(H,22,24)(H,25,26)
• InChIKey: RKSMBGYJEHZUJG-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 226.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.04
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid (CID 123487347) is 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid is Cc1cccc2nc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)c(F)n12.Cc1cccn2c(F)c(C(=O)Nc3scc(-c4ccc(Br)cc4)c3C(=O)O)nc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ccccn2c1.

What is the InChIKey of 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid?

The InChIKey is RKSMBGYJEHZUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O3S.C20H13BrFN3O3S.C20H13ClN2O3S/c1-11-3-2-4-17-24-19(20(23)25(11)17)15(26)9-16-18(21(27)28)14(10-29-16)12-5-7-13(22)8-6-12;1-10-3-2-8-25-16(22)15(23-17(10)25)18(26)24-19-14(20(27)28)13(9-29-19)11-4-6-12(21)7-5-11;21-14-6-4-12(5-7-14)16-11-27-19(17(16)20(25)26)22-18(24)13-9-15-3-1-2-8-23(15)10-13/h2-8,10H,9H2,1H3,(H,27,28);2-9H,1H3,(H,24,26)(H,27,28);1-11H,(H,22,24)(H,25,26).

What are the key properties of 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid?

4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 1300.04 g/mol, XLogP of 15.78, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(indolizine-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 123487347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).