1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one

C34H37NO3S — CID 22001251

IUPAC1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C34H37NO3S/c1-2-3-11-30(36)25-13-15-27(16-14-25)34-32(29-10-6-7-12-31(29)39-34)33(37)26-17-19-28(20-18-26)38-24-23-35-21-8-4-5-9-22-35/h6-7,10,12-20H,2-5,8-9,11,21-24H2,1H3
InChIKeyDSEIKMRAAPHDBS-UHFFFAOYSA-N
MW539.74 g/mol
LogP8.43
Rot. Bonds11

About 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one

1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one (PubChem CID 22001251) has the molecular formula C34H37NO3S and a molecular weight of 539.74 g/mol. Its IUPAC name is 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
PubChem CID22001251
Molecular FormulaC34H37NO3S
Molecular Weight539.74 g/mol
Exact Mass539.25
IUPAC Name1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C34H37NO3S/c1-2-3-11-30(36)25-13-15-27(16-14-25)34-32(29-10-6-7-12-31(29)39-34)33(37)26-17-19-28(20-18-26)38-24-23-35-21-8-4-5-9-22-35/h6-7,10,12-20H,2-5,8-9,11,21-24H2,1H3
InChIKeyDSEIKMRAAPHDBS-UHFFFAOYSA-N
XLogP8.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
[4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182872
[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 21182726
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 18357250
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one?
The IUPAC name of 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one (CID 22001251) is 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one.
What is the SMILES notation for 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one?
The canonical SMILES for 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one is CCCCC(=O)c1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCCCC3)cc2)cc1.
What is the InChIKey of 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one?
The InChIKey is DSEIKMRAAPHDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO3S/c1-2-3-11-30(36)25-13-15-27(16-14-25)34-32(29-10-6-7-12-31(29)39-34)33(37)26-17-19-28(20-18-26)38-24-23-35-21-8-4-5-9-22-35/h6-7,10,12-20H,2-5,8-9,11,21-24H2,1H3.
What are the key properties of 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one?
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one has a molecular weight of 539.74 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one is sourced from PubChem (CID 22001251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).