(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone

C22H15BrO2S — CID 100980640

IUPAC(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrO2S/c1-25-17-12-8-15(9-13-17)22-20(18-4-2-3-5-19(18)26-22)21(24)14-6-10-16(23)11-7-14/h2-13H,1H3
InChIKeyKTSZHJVKQUBHOH-UHFFFAOYSA-N
MW423.33 g/mol
LogP6.57
Rot. Bonds4

About (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone

(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 100980640) has the molecular formula C22H15BrO2S and a molecular weight of 423.33 g/mol. Its IUPAC name is (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID100980640
Molecular FormulaC22H15BrO2S
Molecular Weight423.33 g/mol
Exact Mass422.00
IUPAC Name(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrO2S/c1-25-17-12-8-15(9-13-17)22-20(18-4-2-3-5-19(18)26-22)21(24)14-6-10-16(23)11-7-14/h2-13H,1H3
InChIKeyKTSZHJVKQUBHOH-UHFFFAOYSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone
CID 22753336
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone
CID 18318529
[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone
CID 163715409
[4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate
CID 22753270
(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone
CID 46228262
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate
CID 22753274
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 71608240
[2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
CID 177266090
2-[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]-N,N-dimethylacetamide
CID 15338685
methyl 5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058323
methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (CID 100980640) is (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is COc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is KTSZHJVKQUBHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO2S/c1-25-17-12-8-15(9-13-17)22-20(18-4-2-3-5-19(18)26-22)21(24)14-6-10-16(23)11-7-14/h2-13H,1H3.
What are the key properties of (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 423.33 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 100980640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).