(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C30H37NO3S — CID 19424323

IUPAC(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(C2CCCCCCC2)sc2cc(O)ccc12
InChIInChI=1S/C30H37NO3S/c32-24-13-16-26-27(21-24)35-30(23-9-5-2-1-3-6-10-23)28(26)29(33)22-11-14-25(15-12-22)34-20-19-31-17-7-4-8-18-31/h11-16,21,23,32H,1-10,17-20H2
InChIKeyRJOJVECFEUERFF-UHFFFAOYSA-N
MW491.70 g/mol
LogP7.53
Rot. Bonds7

About (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 19424323) has the molecular formula C30H37NO3S and a molecular weight of 491.70 g/mol. Its IUPAC name is (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID19424323
Molecular FormulaC30H37NO3S
Molecular Weight491.70 g/mol
Exact Mass491.25
IUPAC Name(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(C2CCCCCCC2)sc2cc(O)ccc12
InChIInChI=1S/C30H37NO3S/c32-24-13-16-26-27(21-24)35-30(23-9-5-2-1-3-6-10-23)28(26)29(33)22-11-14-25(15-12-22)34-20-19-31-17-7-4-8-18-31/h11-16,21,23,32H,1-10,17-20H2
InChIKeyRJOJVECFEUERFF-UHFFFAOYSA-N
XLogP7.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 19424267
[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
CID 19424311
(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
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
(2-ethyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10573580
(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 15294979
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
[2-(2-deuterio-4-hydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 90895814
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082

Frequently Asked Questions

What is the IUPAC name of (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 19424323) is (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(C2CCCCCCC2)sc2cc(O)ccc12.
What is the InChIKey of (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is RJOJVECFEUERFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3S/c32-24-13-16-26-27(21-24)35-30(23-9-5-2-1-3-6-10-23)28(26)29(33)22-11-14-25(15-12-22)34-20-19-31-17-7-4-8-18-31/h11-16,21,23,32H,1-10,17-20H2.
What are the key properties of (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 491.70 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 19424323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).