4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one

C29H33NO3S — CID 19002811

IUPAC4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(c1ccc(CCCC(=O)N2CCCC2)cc1)c1c(C2CCCCC2)sc2cc(O)ccc12
InChIInChI=1S/C29H33NO3S/c31-23-15-16-24-25(19-23)34-29(22-8-2-1-3-9-22)27(24)28(33)21-13-11-20(12-14-21)7-6-10-26(32)30-17-4-5-18-30/h11-16,19,22,31H,1-10,17-18H2
InChIKeyDCSLHTONHYHBPF-UHFFFAOYSA-N
MW475.65 g/mol
LogP6.83
Rot. Bonds7

About 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one

4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 19002811) has the molecular formula C29H33NO3S and a molecular weight of 475.65 g/mol. Its IUPAC name is 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID19002811
Molecular FormulaC29H33NO3S
Molecular Weight475.65 g/mol
Exact Mass475.22
IUPAC Name4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(c1ccc(CCCC(=O)N2CCCC2)cc1)c1c(C2CCCCC2)sc2cc(O)ccc12
InChIInChI=1S/C29H33NO3S/c31-23-15-16-24-25(19-23)34-29(22-8-2-1-3-9-22)27(24)28(33)21-13-11-20(12-14-21)7-6-10-26(32)30-17-4-5-18-30/h11-16,19,22,31H,1-10,17-18H2
InChIKeyDCSLHTONHYHBPF-UHFFFAOYSA-N
XLogP6.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19424323
(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 19424267
4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
CID 57255556
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone
CID 57261606
(6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone
CID 19424261
15-(4-hydroxyphenyl)-1-pyrrolidin-1-ylpentadecan-1-one
CID 11794613
(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
3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one
CID 57134253
[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
CID 19424311
5-(4-chlorophenyl)-1-piperidin-1-ylpentan-1-one
CID 56982056
[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 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one (CID 19002811) is 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one is O=C(c1ccc(CCCC(=O)N2CCCC2)cc1)c1c(C2CCCCC2)sc2cc(O)ccc12.
What is the InChIKey of 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is DCSLHTONHYHBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3S/c31-23-15-16-24-25(19-23)34-29(22-8-2-1-3-9-22)27(24)28(33)21-13-11-20(12-14-21)7-6-10-26(32)30-17-4-5-18-30/h11-16,19,22,31H,1-10,17-18H2.
What are the key properties of 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one?
4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 475.65 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 19002811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).