ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate

C27H30N2O5S — CID 139988251

About ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate

ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate (PubChem CID 139988251) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate
• PubChem CID: 139988251
• Molecular Formula: C27H30N2O5S
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.19
• IUPAC Name: ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(OCc2nc3ccc(OC)cc3n2C)cc1OCc1ccc(C)s1
• InChI: InChI=1S/C27H30N2O5S/c1-5-32-27(30)13-8-19-7-9-21(15-25(19)34-16-22-11-6-18(2)35-22)33-17-26-28-23-12-10-20(31-4)14-24(23)29(26)3/h6-7,9-12,14-15H,5,8,13,16-17H2,1-4H3
• InChIKey: KYZKBUNMZYDVND-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 71.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate?

The IUPAC name of ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate (CID 139988251) is ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate?

The canonical SMILES for ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2nc3ccc(OC)cc3n2C)cc1OCc1ccc(C)s1.

What is the InChIKey of ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate?

The InChIKey is KYZKBUNMZYDVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-5-32-27(30)13-8-19-7-9-21(15-25(19)34-16-22-11-6-18(2)35-22)33-17-26-28-23-12-10-20(31-4)14-24(23)29(26)3/h6-7,9-12,14-15H,5,8,13,16-17H2,1-4H3.

What are the key properties of ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate?

ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate has a molecular weight of 494.61 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 139988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).