6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one

C22H23BrO3S — CID 15365525

IUPAC6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)CCCCCBr)cc1
InChIInChI=1S/C22H23BrO3S/c1-25-16-9-7-15(8-10-16)22-21(19(24)6-4-3-5-13-23)18-12-11-17(26-2)14-20(18)27-22/h7-12,14H,3-6,13H2,1-2H3
InChIKeyLOKQRSSJLFASJT-UHFFFAOYSA-N
MW447.39 g/mol
LogP6.72
Rot. Bonds9

About 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one

6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one (PubChem CID 15365525) has the molecular formula C22H23BrO3S and a molecular weight of 447.39 g/mol. Its IUPAC name is 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one
PubChem CID15365525
Molecular FormulaC22H23BrO3S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)CCCCCBr)cc1
InChIInChI=1S/C22H23BrO3S/c1-25-16-9-7-15(8-10-16)22-21(19(24)6-4-3-5-13-23)18-12-11-17(26-2)14-20(18)27-22/h7-12,14H,3-6,13H2,1-2H3
InChIKeyLOKQRSSJLFASJT-UHFFFAOYSA-N
XLogP6.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123
(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 18318589
[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
[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15462162
[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone
CID 15550458
9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid
CID 19830789
[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate
CID 22753274
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
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
[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone
CID 22753336
(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 100980640

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one?
The IUPAC name of 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one (CID 15365525) is 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one.
What is the SMILES notation for 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one?
The canonical SMILES for 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one is COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)CCCCCBr)cc1.
What is the InChIKey of 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one?
The InChIKey is LOKQRSSJLFASJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO3S/c1-25-16-9-7-15(8-10-16)22-21(19(24)6-4-3-5-13-23)18-12-11-17(26-2)14-20(18)27-22/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one?
6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one has a molecular weight of 447.39 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one is sourced from PubChem (CID 15365525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).