[4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone

C37H39N3O3S — CID 20673348

About [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone

[4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 20673348) has the molecular formula C37H39N3O3S and a molecular weight of 605.80 g/mol. Its IUPAC name is [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• PubChem CID: 20673348
• Molecular Formula: C37H39N3O3S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.27
• IUPAC Name: [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• SMILES: Cc1ccc2c(C(=O)c3ccc(OC4CCCCC4n4ccnc4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
• InChI: InChI=1S/C37H39N3O3S/c1-26-8-17-31-34(24-26)44-37(28-11-13-29(14-12-28)42-23-22-39-19-4-5-20-39)35(31)36(41)27-9-15-30(16-10-27)43-33-7-3-2-6-32(33)40-21-18-38-25-40/h8-18,21,24-25,32-33H,2-7,19-20,22-23H2,1H3
• InChIKey: ZDFFFWGTXDKIEG-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The IUPAC name of [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 20673348) is [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

What is the SMILES notation for [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The canonical SMILES for [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is Cc1ccc2c(C(=O)c3ccc(OC4CCCCC4n4ccnc4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.

What is the InChIKey of [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The InChIKey is ZDFFFWGTXDKIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O3S/c1-26-8-17-31-34(24-26)44-37(28-11-13-29(14-12-28)42-23-22-39-19-4-5-20-39)35(31)36(41)27-9-15-30(16-10-27)43-33-7-3-2-6-32(33)40-21-18-38-25-40/h8-18,21,24-25,32-33H,2-7,19-20,22-23H2,1H3.

What are the key properties of [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

[4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 605.80 g/mol, XLogP of 8.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 20673348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).