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

C41H29BrClF2N5O6S2 — CID 160524131

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

4-(4-bromophenyl)-2-[[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 160524131) has the molecular formula C41H29BrClF2N5O6S2 and a molecular weight of 905.20 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-[[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• PubChem CID: 160524131
• Molecular Formula: C41H29BrClF2N5O6S2
• Molecular Weight: 905.20 g/mol
• Exact Mass: 903.04
• IUPAC Name: 4-(4-bromophenyl)-2-[[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• SMILES: Cc1cccc2nc(C(O)Nc3scc(-c4ccc(Br)cc4)c3C(=O)O)c(F)n12.Cc1cccn2c(F)c(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc12
• InChI: InChI=1S/C21H14ClFN2O3S.C20H15BrFN3O3S/c1-11-3-2-8-25-19(23)18(24-20(11)25)15(26)9-16-17(21(27)28)14(10-29-16)12-4-6-13(22)7-5-12;1-10-3-2-4-14-23-16(17(22)25(10)14)18(26)24-19-15(20(27)28)13(9-29-19)11-5-7-12(21)8-6-11/h2-8,10H,9H2,1H3,(H,27,28);2-9,18,24,26H,1H3,(H,27,28)
• InChIKey: QURBKLCWZMHKEK-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 158.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.20
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(4-bromophenyl)-2-[[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 160524131) is 4-(4-bromophenyl)-2-[[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

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

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

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

The InChIKey is QURBKLCWZMHKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O3S.C20H15BrFN3O3S/c1-11-3-2-8-25-19(23)18(24-20(11)25)15(26)9-16-17(21(27)28)14(10-29-16)12-4-6-13(22)7-5-12;1-10-3-2-4-14-23-16(17(22)25(10)14)18(26)24-19-15(20(27)28)13(9-29-19)11-5-7-12(21)8-6-11/h2-8,10H,9H2,1H3,(H,27,28);2-9,18,24,26H,1H3,(H,27,28).

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

4-(4-bromophenyl)-2-[[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 905.20 g/mol, XLogP of 10.36, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-[[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 160524131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).