[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone

C29H37NO3S — CID 19002800

IUPAC[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone
SMILESCCN(CC)CCOc1ccc(C(=O)c2c(C3CCCC(C)C3)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C29H37NO3S/c1-5-30(6-2)16-17-33-23-12-10-21(11-13-23)28(31)27-25-15-14-24(32-4)19-26(25)34-29(27)22-9-7-8-20(3)18-22/h10-15,19-20,22H,5-9,16-18H2,1-4H3
InChIKeyDPQYUTIWGDFWML-UHFFFAOYSA-N
MW479.69 g/mol
LogP7.16
Rot. Bonds10

About [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone

[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone (PubChem CID 19002800) has the molecular formula C29H37NO3S and a molecular weight of 479.69 g/mol. Its IUPAC name is [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone
PubChem CID19002800
Molecular FormulaC29H37NO3S
Molecular Weight479.69 g/mol
Exact Mass479.25
IUPAC Name[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone
SMILESCCN(CC)CCOc1ccc(C(=O)c2c(C3CCCC(C)C3)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C29H37NO3S/c1-5-30(6-2)16-17-33-23-12-10-21(11-13-23)28(31)27-25-15-14-24(32-4)19-26(25)34-29(27)22-9-7-8-20(3)18-22/h10-15,19-20,22H,5-9,16-18H2,1-4H3
InChIKeyDPQYUTIWGDFWML-UHFFFAOYSA-N
XLogP7.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone with MolForge

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Related Compounds

[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15411886
(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
(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 15294979
[6-methoxy-2-(2-methylcyclohexyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 15287901
1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione
CID 19362928
(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19424323
[2-(2-ethyl-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19600498
[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone
CID 15550458
[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
CID 19424311
(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 19424267
[2-(dimethylamino)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 67810103

Frequently Asked Questions

What is the IUPAC name of [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone (CID 19002800) is [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone is CCN(CC)CCOc1ccc(C(=O)c2c(C3CCCC(C)C3)sc3cc(OC)ccc23)cc1.
What is the InChIKey of [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is DPQYUTIWGDFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO3S/c1-5-30(6-2)16-17-33-23-12-10-21(11-13-23)28(31)27-25-15-14-24(32-4)19-26(25)34-29(27)22-9-7-8-20(3)18-22/h10-15,19-20,22H,5-9,16-18H2,1-4H3.
What are the key properties of [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone?
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 479.69 g/mol, XLogP of 7.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 19002800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).