(4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone

C23H17BrO3S — CID 18944331

IUPAC(4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrO3S/c1-26-17-9-5-15(6-10-17)23-21(22(25)14-3-7-16(24)8-4-14)19-12-11-18(27-2)13-20(19)28-23/h3-13H,1-2H3
InChIKeyPWPXWKFGWFGAHG-UHFFFAOYSA-N
MW453.36 g/mol
LogP6.58
Rot. Bonds5

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

(4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 18944331) has the molecular formula C23H17BrO3S and a molecular weight of 453.36 g/mol. Its IUPAC name is (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID18944331
Molecular FormulaC23H17BrO3S
Molecular Weight453.36 g/mol
Exact Mass452.01
IUPAC Name(4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrO3S/c1-26-17-9-5-15(6-10-17)23-21(22(25)14-3-7-16(24)8-4-14)19-12-11-18(27-2)13-20(19)28-23/h3-13H,1-2H3
InChIKeyPWPXWKFGWFGAHG-UHFFFAOYSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (CID 18944331) is (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is PWPXWKFGWFGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO3S/c1-26-17-9-5-15(6-10-17)23-21(22(25)14-3-7-16(24)8-4-14)19-12-11-18(27-2)13-20(19)28-23/h3-13H,1-2H3.
What are the key properties of (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
(4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 453.36 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 18944331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).