5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid

C26H27ClN4O4S — CID 68713170

About 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid

5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid (PubChem CID 68713170) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid
• PubChem CID: 68713170
• Molecular Formula: C26H27ClN4O4S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.14
• IUPAC Name: 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid
• SMILES: C[C@@H](Oc1cc(-n2cnc3ccccc32)sc1C(=O)O)c1cccc(OCCN2CCNCC2)c1Cl
• InChI: InChI=1S/C26H27ClN4O4S/c1-17(18-5-4-8-21(24(18)27)34-14-13-30-11-9-28-10-12-30)35-22-15-23(36-25(22)26(32)33)31-16-29-19-6-2-3-7-20(19)31/h2-8,15-17,28H,9-14H2,1H3,(H,32,33)/t17-/m1/s1
• InChIKey: AZNDMXPMBFQMMD-QGZVFWFLSA-N
• XLogP: 4.86
• TPSA: 88.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid?

The IUPAC name of 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid (CID 68713170) is 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid is C[C@@H](Oc1cc(-n2cnc3ccccc32)sc1C(=O)O)c1cccc(OCCN2CCNCC2)c1Cl.

What is the InChIKey of 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid?

The InChIKey is AZNDMXPMBFQMMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-17(18-5-4-8-21(24(18)27)34-14-13-30-11-9-28-10-12-30)35-22-15-23(36-25(22)26(32)33)31-16-29-19-6-2-3-7-20(19)31/h2-8,15-17,28H,9-14H2,1H3,(H,32,33)/t17-/m1/s1.

What are the key properties of 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid?

5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid has a molecular weight of 527.05 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 68713170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).