2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene

C18H14Br2O2S — CID 86088000

IUPAC2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1C=C(Br)Br
InChIInChI=1S/C18H14Br2O2S/c1-21-14-10-15(22-2)13(7-12(14)9-18(19)20)17-8-11-5-3-4-6-16(11)23-17/h3-10H,1-2H3
InChIKeyWHTMEGCXPDMFDX-UHFFFAOYSA-N
MW454.18 g/mol
LogP6.67
Rot. Bonds4

About 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene

2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene (PubChem CID 86088000) has the molecular formula C18H14Br2O2S and a molecular weight of 454.18 g/mol. Its IUPAC name is 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene
PubChem CID86088000
Molecular FormulaC18H14Br2O2S
Molecular Weight454.18 g/mol
Exact Mass451.91
IUPAC Name2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1C=C(Br)Br
InChIInChI=1S/C18H14Br2O2S/c1-21-14-10-15(22-2)13(7-12(14)9-18(19)20)17-8-11-5-3-4-6-16(11)23-17/h3-10H,1-2H3
InChIKeyWHTMEGCXPDMFDX-UHFFFAOYSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.18
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene?
The IUPAC name of 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene (CID 86088000) is 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene.
What is the SMILES notation for 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene?
The canonical SMILES for 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene is COc1cc(OC)c(-c2cc3ccccc3s2)cc1C=C(Br)Br.
What is the InChIKey of 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene?
The InChIKey is WHTMEGCXPDMFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O2S/c1-21-14-10-15(22-2)13(7-12(14)9-18(19)20)17-8-11-5-3-4-6-16(11)23-17/h3-10H,1-2H3.
What are the key properties of 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene?
2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene has a molecular weight of 454.18 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene is sourced from PubChem (CID 86088000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).