3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile

C22H18ClN3O3S — CID 11647864

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile (PubChem CID 11647864) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
• PubChem CID: 11647864
• Molecular Formula: C22H18ClN3O3S
• Molecular Weight: 439.92 g/mol
• Exact Mass: 439.08
• IUPAC Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
• SMILES: COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C#N)s3)c2cc1OC
• InChI: InChI=1S/C22H18ClN3O3S/c1-13(14-6-4-5-7-15(14)23)29-20-10-22(30-21(20)11-24)26-12-25-16-8-18(27-2)19(28-3)9-17(16)26/h4-10,12-13H,1-3H3/t13-/m1/s1
• InChIKey: BZBMOPSPBONMHV-CYBMUJFWSA-N
• XLogP: 5.77
• TPSA: 69.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.92
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?

The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile (CID 11647864) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile.

What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?

The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile is COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C#N)s3)c2cc1OC.

What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?

The InChIKey is BZBMOPSPBONMHV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-13(14-6-4-5-7-15(14)23)29-20-10-22(30-21(20)11-24)26-12-25-16-8-18(27-2)19(28-3)9-17(16)26/h4-10,12-13H,1-3H3/t13-/m1/s1.

What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile has a molecular weight of 439.92 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 11647864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).