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

C38H46N2O5S — CID 160980854

IUPAC[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate
SMILESCc1ccc2c(C(=O)c3ccc(OC4CCCCC4N4CCOCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.O
InChIInChI=1S/C38H44N2O4S.H2O/c1-27-8-17-32-35(26-27)45-38(29-11-13-30(14-12-29)43-25-20-39-18-4-5-19-39)36(32)37(41)28-9-15-31(16-10-28)44-34-7-3-2-6-33(34)40-21-23-42-24-22-40;/h8-17,26,33-34H,2-7,18-25H2,1H3;1H2
InChIKeyPTUXLOYSMQWKLK-UHFFFAOYSA-N
MW642.86 g/mol
LogP6.78
Rot. Bonds10

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

[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate (PubChem CID 160980854) has the molecular formula C38H46N2O5S and a molecular weight of 642.86 g/mol. Its IUPAC name is [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate.

Molecular Properties

Compound Name[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate
PubChem CID160980854
Molecular FormulaC38H46N2O5S
Molecular Weight642.86 g/mol
Exact Mass642.31
IUPAC Name[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate
SMILESCc1ccc2c(C(=O)c3ccc(OC4CCCCC4N4CCOCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.O
InChIInChI=1S/C38H44N2O4S.H2O/c1-27-8-17-32-35(26-27)45-38(29-11-13-30(14-12-29)43-25-20-39-18-4-5-19-39)36(32)37(41)28-9-15-31(16-10-28)44-34-7-3-2-6-33(34)40-21-23-42-24-22-40;/h8-17,26,33-34H,2-7,18-25H2,1H3;1H2
InChIKeyPTUXLOYSMQWKLK-UHFFFAOYSA-N
XLogP6.78
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.86
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate with MolForge

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Related Compounds

[4-(2-imidazol-1-ylcyclohexyl)oxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 20673348
[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397545
[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
CID 158964351
[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397527
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[2-(4-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] methanesulfonate
CID 20666888
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione
CID 56983963
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 18410284
[6-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10794840

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate?
The IUPAC name of [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate (CID 160980854) is [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate.
What is the SMILES notation for [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate?
The canonical SMILES for [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate is Cc1ccc2c(C(=O)c3ccc(OC4CCCCC4N4CCOCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.O.
What is the InChIKey of [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate?
The InChIKey is PTUXLOYSMQWKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O4S.H2O/c1-27-8-17-32-35(26-27)45-38(29-11-13-30(14-12-29)43-25-20-39-18-4-5-19-39)36(32)37(41)28-9-15-31(16-10-28)44-34-7-3-2-6-33(34)40-21-23-42-24-22-40;/h8-17,26,33-34H,2-7,18-25H2,1H3;1H2.
What are the key properties of [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate?
[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate has a molecular weight of 642.86 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone;hydrate is sourced from PubChem (CID 160980854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).