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

C29H30O5S — CID 15550458

IUPAC[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OCCOC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H30O5S/c1-29(2,3)34-17-16-33-22-12-6-19(7-13-22)27(30)26-24-15-14-23(32-5)18-25(24)35-28(26)20-8-10-21(31-4)11-9-20/h6-15,18H,16-17H2,1-5H3
InChIKeyNJMFSAVDODZPCZ-UHFFFAOYSA-N
MW490.62 g/mol
LogP7.01
Rot. Bonds9

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

[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone (PubChem CID 15550458) has the molecular formula C29H30O5S and a molecular weight of 490.62 g/mol. Its IUPAC name is [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone
PubChem CID15550458
Molecular FormulaC29H30O5S
Molecular Weight490.62 g/mol
Exact Mass490.18
IUPAC Name[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OCCOC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H30O5S/c1-29(2,3)34-17-16-33-22-12-6-19(7-13-22)27(30)26-24-15-14-23(32-5)18-25(24)35-28(26)20-8-10-21(31-4)11-9-20/h6-15,18H,16-17H2,1-5H3
InChIKeyNJMFSAVDODZPCZ-UHFFFAOYSA-N
XLogP7.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15411886
2-[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]-N,N-dimethylacetamide
CID 15338685
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-[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
methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 22753319
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-nonoxyphenyl)methanone
CID 149090198
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-octoxyphenyl)methanone
CID 171614525
[6-ethenyl-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362883

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone?
The IUPAC name of [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone (CID 15550458) is [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone.
What is the SMILES notation for [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone?
The canonical SMILES for [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone is COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OCCOC(C)(C)C)cc2)cc1.
What is the InChIKey of [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone?
The InChIKey is NJMFSAVDODZPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O5S/c1-29(2,3)34-17-16-33-22-12-6-19(7-13-22)27(30)26-24-15-14-23(32-5)18-25(24)35-28(26)20-8-10-21(31-4)11-9-20/h6-15,18H,16-17H2,1-5H3.
What are the key properties of [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone?
[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone has a molecular weight of 490.62 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone is sourced from PubChem (CID 15550458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).