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

C29H31NO4S — CID 15411886

IUPAC[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C29H31NO4S/c1-5-30(6-2)17-18-34-23-13-7-20(8-14-23)28(31)27-25-16-15-24(33-4)19-26(25)35-29(27)21-9-11-22(32-3)12-10-21/h7-16,19H,5-6,17-18H2,1-4H3
InChIKeyNPGUMKHWOYQVOU-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.54
Rot. Bonds11

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

[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 15411886) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID15411886
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C29H31NO4S/c1-5-30(6-2)17-18-34-23-13-7-20(8-14-23)28(31)27-25-16-15-24(33-4)19-26(25)35-29(27)21-9-11-22(32-3)12-10-21/h7-16,19H,5-6,17-18H2,1-4H3
InChIKeyNPGUMKHWOYQVOU-UHFFFAOYSA-N
XLogP6.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione
CID 19362928
[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone
CID 15550458
2-[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]-N,N-dimethylacetamide
CID 15338685
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone
CID 19002800
2-[2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[4-[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[4-[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 159376514
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 22753319
[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate
CID 22753274
(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 18318589
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone
CID 144647332
methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123

Frequently Asked Questions

What is the IUPAC name of [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (CID 15411886) is [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is CCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1.
What is the InChIKey of [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is NPGUMKHWOYQVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-5-30(6-2)17-18-34-23-13-7-20(8-14-23)28(31)27-25-16-15-24(33-4)19-26(25)35-29(27)21-9-11-22(32-3)12-10-21/h7-16,19H,5-6,17-18H2,1-4H3.
What are the key properties of [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 489.64 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 15411886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).