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

C37H39N3O4S — CID 18397563

IUPAC[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc2c(C(=O)c3ccc(O[C@@H]4CCCC[C@H]4n4ccnc4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C37H39N3O4S/c1-42-30-16-17-31-34(24-30)45-37(27-10-12-28(13-11-27)43-23-22-39-19-4-5-20-39)35(31)36(41)26-8-14-29(15-9-26)44-33-7-3-2-6-32(33)40-21-18-38-25-40/h8-18,21,24-25,32-33H,2-7,19-20,22-23H2,1H3/t32-,33-/m1/s1
InChIKeyWDMFOWYRWFGKKI-CZNDPXEESA-N
MW621.80 g/mol
LogP8.04
Rot. Bonds11

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

[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 18397563) has the molecular formula C37H39N3O4S and a molecular weight of 621.80 g/mol. Its IUPAC name is [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
PubChem CID18397563
Molecular FormulaC37H39N3O4S
Molecular Weight621.80 g/mol
Exact Mass621.27
IUPAC Name[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc2c(C(=O)c3ccc(O[C@@H]4CCCC[C@H]4n4ccnc4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C37H39N3O4S/c1-42-30-16-17-31-34(24-30)45-37(27-10-12-28(13-11-27)43-23-22-39-19-4-5-20-39)35(31)36(41)26-8-14-29(15-9-26)44-33-7-3-2-6-32(33)40-21-18-38-25-40/h8-18,21,24-25,32-33H,2-7,19-20,22-23H2,1H3/t32-,33-/m1/s1
InChIKeyWDMFOWYRWFGKKI-CZNDPXEESA-N
XLogP8.04
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 18397563) is [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is COc1ccc2c(C(=O)c3ccc(O[C@@H]4CCCC[C@H]4n4ccnc4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The InChIKey is WDMFOWYRWFGKKI-CZNDPXEESA-N. The full InChI is InChI=1S/C37H39N3O4S/c1-42-30-16-17-31-34(24-30)45-37(27-10-12-28(13-11-27)43-23-22-39-19-4-5-20-39)35(31)36(41)26-8-14-29(15-9-26)44-33-7-3-2-6-32(33)40-21-18-38-25-40/h8-18,21,24-25,32-33H,2-7,19-20,22-23H2,1H3/t32-,33-/m1/s1.
What are the key properties of [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 621.80 g/mol, XLogP of 8.04, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 18397563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).