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

C28H33NO4S — CID 19424267

IUPAC(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCOCC2)cc1)c1c(C2CCCCCC2)sc2cc(O)ccc12
InChIInChI=1S/C28H33NO4S/c30-22-9-12-24-25(19-22)34-28(21-5-3-1-2-4-6-21)26(24)27(31)20-7-10-23(11-8-20)33-18-15-29-13-16-32-17-14-29/h7-12,19,21,30H,1-6,13-18H2
InChIKeyLAJJOFYCCGSSAR-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.99
Rot. Bonds7

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

(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone (PubChem CID 19424267) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
PubChem CID19424267
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCOCC2)cc1)c1c(C2CCCCCC2)sc2cc(O)ccc12
InChIInChI=1S/C28H33NO4S/c30-22-9-12-24-25(19-22)34-28(21-5-3-1-2-4-6-21)26(24)27(31)20-7-10-23(11-8-20)33-18-15-29-13-16-32-17-14-29/h7-12,19,21,30H,1-6,13-18H2
InChIKeyLAJJOFYCCGSSAR-UHFFFAOYSA-N
XLogP5.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone with MolForge

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Related Compounds

(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19424323
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 18410284
(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 15294979
[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
1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione
CID 56983963
(2-ethyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10573580
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone
CID 56976026

Frequently Asked Questions

What is the IUPAC name of (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone?
The IUPAC name of (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone (CID 19424267) is (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone.
What is the SMILES notation for (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone?
The canonical SMILES for (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCOCC2)cc1)c1c(C2CCCCCC2)sc2cc(O)ccc12.
What is the InChIKey of (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone?
The InChIKey is LAJJOFYCCGSSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c30-22-9-12-24-25(19-22)34-28(21-5-3-1-2-4-6-21)26(24)27(31)20-7-10-23(11-8-20)33-18-15-29-13-16-32-17-14-29/h7-12,19,21,30H,1-6,13-18H2.
What are the key properties of (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone?
(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone has a molecular weight of 479.64 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone is sourced from PubChem (CID 19424267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).