3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

C36H39N3O3S — CID 18397557

IUPAC3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(O[C@@H]4CCCC[C@H]4n4ccnc4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C36H39N3O3S/c40-28-11-16-31-32(23-26-7-12-30(13-8-26)42-34-6-2-1-5-33(34)39-20-17-37-25-39)36(43-35(31)24-28)27-9-14-29(15-10-27)41-22-21-38-18-3-4-19-38/h7-17,20,24-25,33-34,40H,1-6,18-19,21-23H2/t33-,34-/m1/s1
InChIKeyZBOLEBXIZATQTP-KKLWWLSJSA-N
MW593.79 g/mol
LogP8.10
Rot. Bonds10

About 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 18397557) has the molecular formula C36H39N3O3S and a molecular weight of 593.79 g/mol. Its IUPAC name is 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
PubChem CID18397557
Molecular FormulaC36H39N3O3S
Molecular Weight593.79 g/mol
Exact Mass593.27
IUPAC Name3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(O[C@@H]4CCCC[C@H]4n4ccnc4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C36H39N3O3S/c40-28-11-16-31-32(23-26-7-12-30(13-8-26)42-34-6-2-1-5-33(34)39-20-17-37-25-39)36(43-35(31)24-28)27-9-14-29(15-10-27)41-22-21-38-18-3-4-19-38/h7-17,20,24-25,33-34,40H,1-6,18-19,21-23H2/t33-,34-/m1/s1
InChIKeyZBOLEBXIZATQTP-KKLWWLSJSA-N
XLogP8.10
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The IUPAC name of 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 18397557) is 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The canonical SMILES for 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(O[C@@H]4CCCC[C@H]4n4ccnc4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The InChIKey is ZBOLEBXIZATQTP-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H39N3O3S/c40-28-11-16-31-32(23-26-7-12-30(13-8-26)42-34-6-2-1-5-33(34)39-20-17-37-25-39)36(43-35(31)24-28)27-9-14-29(15-10-27)41-22-21-38-18-3-4-19-38/h7-17,20,24-25,33-34,40H,1-6,18-19,21-23H2/t33-,34-/m1/s1.
What are the key properties of 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 593.79 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 18397557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).