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

C36H42N2O4S — CID 18397527

IUPAC[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]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]4N(C)C)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C36H42N2O4S/c1-37(2)31-8-4-5-9-32(31)42-28-16-10-25(11-17-28)35(39)34-30-19-18-29(40-3)24-33(30)43-36(34)26-12-14-27(15-13-26)41-23-22-38-20-6-7-21-38/h10-19,24,31-32H,4-9,20-23H2,1-3H3/t31-,32-/m1/s1
InChIKeyFYFKIMFCCNHSTM-ROJLCIKYSA-N
MW598.81 g/mol
LogP7.53
Rot. Bonds11

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

[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 18397527) has the molecular formula C36H42N2O4S and a molecular weight of 598.81 g/mol. Its IUPAC name is [4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
PubChem CID18397527
Molecular FormulaC36H42N2O4S
Molecular Weight598.81 g/mol
Exact Mass598.29
IUPAC Name[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]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]4N(C)C)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C36H42N2O4S/c1-37(2)31-8-4-5-9-32(31)42-28-16-10-25(11-17-28)35(39)34-30-19-18-29(40-3)24-33(30)43-36(34)26-12-14-27(15-13-26)41-23-22-38-20-6-7-21-38/h10-19,24,31-32H,4-9,20-23H2,1-3H3/t31-,32-/m1/s1
InChIKeyFYFKIMFCCNHSTM-ROJLCIKYSA-N
XLogP7.53
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 54570560
[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate
CID 160980854
[6-methoxy-2-(2-methylcyclohexyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 15287901
[4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 20673348
[2-(dimethylamino)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 67810103
[6-ethenyl-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362883
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
[2-(2-ethyl-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19600498
(2-cyclohexyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19424273
(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 19424300

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 18397527) is [4-[(1R,2R)-2-(dimethylamino)cyclohexyl]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-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-[(1R,2R)-2-(dimethylamino)cyclohexyl]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]4N(C)C)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of [4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The InChIKey is FYFKIMFCCNHSTM-ROJLCIKYSA-N. The full InChI is InChI=1S/C36H42N2O4S/c1-37(2)31-8-4-5-9-32(31)42-28-16-10-25(11-17-28)35(39)34-30-19-18-29(40-3)24-33(30)43-36(34)26-12-14-27(15-13-26)41-23-22-38-20-6-7-21-38/h10-19,24,31-32H,4-9,20-23H2,1-3H3/t31-,32-/m1/s1.
What are the key properties of [4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 598.81 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 18397527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).