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

C41H27BrClF2N5O6S2 — CID 159104595

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

2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 159104595) has the molecular formula C41H27BrClF2N5O6S2 and a molecular weight of 903.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• PubChem CID: 159104595
• Molecular Formula: C41H27BrClF2N5O6S2
• Molecular Weight: 903.18 g/mol
• Exact Mass: 901.02
• IUPAC Name: 2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• SMILES: Cc1cccc2nc(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)c(F)n12.Cc1cccn2c(F)c(C(=O)Cc3csc(-c4ccc(Cl)cc4)c3C(=O)O)nc12
• InChI: InChI=1S/C21H14ClFN2O3S.C20H13BrFN3O3S/c1-11-3-2-8-25-19(23)17(24-20(11)25)15(26)9-13-10-29-18(16(13)21(27)28)12-4-6-14(22)7-5-12;1-10-3-2-4-14-24-16(18(22)25(10)14)19(26)23-13-9-29-17(15(13)20(27)28)11-5-7-12(21)8-6-11/h2-8,10H,9H2,1H3,(H,27,28);2-9H,1H3,(H,23,26)(H,27,28)
• InChIKey: KDSIMYKCESILDH-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 155.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.18
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 159104595) is 2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

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

The canonical SMILES for 2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1cccc2nc(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)c(F)n12.Cc1cccn2c(F)c(C(=O)Cc3csc(-c4ccc(Cl)cc4)c3C(=O)O)nc12.

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

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

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

2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 903.18 g/mol, XLogP of 10.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4-[(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 159104595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).