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

C19H18O3S — CID 71455845

IUPAC2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
SMILESCOc1cc(/C=C/c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C19H18O3S/c1-20-16-10-13(11-17(21-2)19(16)22-3)8-9-15-12-14-6-4-5-7-18(14)23-15/h4-12H,1-3H3/b9-8+
InChIKeyZCDBCYWQRBDFOL-CMDGGOBGSA-N
MW326.42 g/mol
LogP5.10
Rot. Bonds5

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

2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene (PubChem CID 71455845) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
PubChem CID71455845
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
SMILESCOc1cc(/C=C/c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C19H18O3S/c1-20-16-10-13(11-17(21-2)19(16)22-3)8-9-15-12-14-6-4-5-7-18(14)23-15/h4-12H,1-3H3/b9-8+
InChIKeyZCDBCYWQRBDFOL-CMDGGOBGSA-N
XLogP5.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The IUPAC name of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene (CID 71455845) is 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene.
What is the SMILES notation for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The canonical SMILES for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene is COc1cc(/C=C/c2cc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The InChIKey is ZCDBCYWQRBDFOL-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18O3S/c1-20-16-10-13(11-17(21-2)19(16)22-3)8-9-15-12-14-6-4-5-7-18(14)23-15/h4-12H,1-3H3/b9-8+.
What are the key properties of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene has a molecular weight of 326.42 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene is sourced from PubChem (CID 71455845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).