2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene

C22H24S — CID 122183839

IUPAC2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene
SMILESCCc1cc(/C=C/c2cc3ccccc3s2)cc(CC)c1CC
InChIInChI=1S/C22H24S/c1-4-17-13-16(14-18(5-2)21(17)6-3)11-12-20-15-19-9-7-8-10-22(19)23-20/h7-15H,4-6H2,1-3H3/b12-11+
InChIKeyXAZOAJWRQKRBPN-VAWYXSNFSA-N
MW320.50 g/mol
LogP6.76
Rot. Bonds5

About 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene

2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene (PubChem CID 122183839) has the molecular formula C22H24S and a molecular weight of 320.50 g/mol. Its IUPAC name is 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene
PubChem CID122183839
Molecular FormulaC22H24S
Molecular Weight320.50 g/mol
Exact Mass320.16
IUPAC Name2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene
SMILESCCc1cc(/C=C/c2cc3ccccc3s2)cc(CC)c1CC
InChIInChI=1S/C22H24S/c1-4-17-13-16(14-18(5-2)21(17)6-3)11-12-20-15-19-9-7-8-10-22(19)23-20/h7-15H,4-6H2,1-3H3/b12-11+
InChIKeyXAZOAJWRQKRBPN-VAWYXSNFSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene?
The IUPAC name of 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene (CID 122183839) is 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene.
What is the SMILES notation for 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene?
The canonical SMILES for 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene is CCc1cc(/C=C/c2cc3ccccc3s2)cc(CC)c1CC.
What is the InChIKey of 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene?
The InChIKey is XAZOAJWRQKRBPN-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H24S/c1-4-17-13-16(14-18(5-2)21(17)6-3)11-12-20-15-19-9-7-8-10-22(19)23-20/h7-15H,4-6H2,1-3H3/b12-11+.
What are the key properties of 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene?
2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene has a molecular weight of 320.50 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene is sourced from PubChem (CID 122183839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).