[2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C25H30N2O3S — CID 10575023

IUPAC[2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCOc1ccc2sc(N(C)C)c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C25H30N2O3S/c1-26(2)25-23(21-17-20(29-3)11-12-22(21)31-25)24(28)18-7-9-19(10-8-18)30-16-15-27-13-5-4-6-14-27/h7-12,17H,4-6,13-16H2,1-3H3
InChIKeyHEZJBJOQTAQDGG-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.07
Rot. Bonds8

About [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 10575023) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID10575023
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name[2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCOc1ccc2sc(N(C)C)c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C25H30N2O3S/c1-26(2)25-23(21-17-20(29-3)11-12-22(21)31-25)24(28)18-7-9-19(10-8-18)30-16-15-27-13-5-4-6-14-27/h7-12,17H,4-6,13-16H2,1-3H3
InChIKeyHEZJBJOQTAQDGG-UHFFFAOYSA-N
XLogP5.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(dimethylamino)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 67810103
[2-(dimethylamino)-6-methoxy-5-methyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10575642
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[2-(2-ethyl-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19600498
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
[6-methoxy-2-(2-methylcyclohexyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 15287901
(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
[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397527
[6-ethenyl-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362883
[4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone
CID 15435112
(2-ethyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10573580

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 10575023) is [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is COc1ccc2sc(N(C)C)c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c2c1.
What is the InChIKey of [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is HEZJBJOQTAQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-26(2)25-23(21-17-20(29-3)11-12-22(21)31-25)24(28)18-7-9-19(10-8-18)30-16-15-27-13-5-4-6-14-27/h7-12,17H,4-6,13-16H2,1-3H3.
What are the key properties of [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 438.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-5-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 10575023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).