3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid

C24H23ClN2O5S — CID 139987973

About 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid

3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 139987973) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid
• PubChem CID: 139987973
• Molecular Formula: C24H23ClN2O5S
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.10
• IUPAC Name: 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid
• SMILES: COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(Cl)s4)c3)n(C)c2c1
• InChI: InChI=1S/C24H23ClN2O5S/c1-27-20-11-16(30-2)6-8-19(20)26-23(27)14-31-17-5-3-15(4-10-24(28)29)21(12-17)32-13-18-7-9-22(25)33-18/h3,5-9,11-12H,4,10,13-14H2,1-2H3,(H,28,29)
• InChIKey: RNRCEQBHCUWNGF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid (CID 139987973) is 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid is COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(Cl)s4)c3)n(C)c2c1.

What is the InChIKey of 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid?

The InChIKey is RNRCEQBHCUWNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-27-20-11-16(30-2)6-8-19(20)26-23(27)14-31-17-5-3-15(4-10-24(28)29)21(12-17)32-13-18-7-9-22(25)33-18/h3,5-9,11-12H,4,10,13-14H2,1-2H3,(H,28,29).

What are the key properties of 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid?

3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 486.98 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139987973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).