5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid

C26H25BrClN3O4S — CID 68712281

About 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid

5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid (PubChem CID 68712281) has the molecular formula C26H25BrClN3O4S and a molecular weight of 590.93 g/mol. Its IUPAC name is 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid
• PubChem CID: 68712281
• Molecular Formula: C26H25BrClN3O4S
• Molecular Weight: 590.93 g/mol
• Exact Mass: 589.04
• IUPAC Name: 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid
• SMILES: C[C@@H](Oc1cc(-n2cnc3ccc(Br)cc32)sc1C(=O)O)c1cccc(OC2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C26H25BrClN3O4S/c1-15(18-4-3-5-21(24(18)28)35-17-8-10-30(2)11-9-17)34-22-13-23(36-25(22)26(32)33)31-14-29-19-7-6-16(27)12-20(19)31/h3-7,12-15,17H,8-11H2,1-2H3,(H,32,33)/t15-/m1/s1
• InChIKey: NMAIHDXTBVTXJP-OAHLLOKOSA-N
• XLogP: 6.81
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.93
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid?

The IUPAC name of 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid (CID 68712281) is 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid is C[C@@H](Oc1cc(-n2cnc3ccc(Br)cc32)sc1C(=O)O)c1cccc(OC2CCN(C)CC2)c1Cl.

What is the InChIKey of 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid?

The InChIKey is NMAIHDXTBVTXJP-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25BrClN3O4S/c1-15(18-4-3-5-21(24(18)28)35-17-8-10-30(2)11-9-17)34-22-13-23(36-25(22)26(32)33)31-14-29-19-7-6-16(27)12-20(19)31/h3-7,12-15,17H,8-11H2,1-2H3,(H,32,33)/t15-/m1/s1.

What are the key properties of 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid?

5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid has a molecular weight of 590.93 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 68712281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).