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

C19H18O3S — CID 127039641

IUPAC3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
SMILESC=C(c1cc(OC)c(OC)c(OC)c1)c1csc2ccccc12
InChIInChI=1S/C19H18O3S/c1-12(15-11-23-18-8-6-5-7-14(15)18)13-9-16(20-2)19(22-4)17(10-13)21-3/h5-11H,1H2,2-4H3
InChIKeyDXIMSDLHVHJUFO-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.99
Rot. Bonds5

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

3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene (PubChem CID 127039641) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
PubChem CID127039641
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
SMILESC=C(c1cc(OC)c(OC)c(OC)c1)c1csc2ccccc12
InChIInChI=1S/C19H18O3S/c1-12(15-11-23-18-8-6-5-7-14(15)18)13-9-16(20-2)19(22-4)17(10-13)21-3/h5-11H,1H2,2-4H3
InChIKeyDXIMSDLHVHJUFO-UHFFFAOYSA-N
XLogP4.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The IUPAC name of 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene (CID 127039641) is 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene.
What is the SMILES notation for 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The canonical SMILES for 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene is C=C(c1cc(OC)c(OC)c(OC)c1)c1csc2ccccc12.
What is the InChIKey of 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The InChIKey is DXIMSDLHVHJUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-12(15-11-23-18-8-6-5-7-14(15)18)13-9-16(20-2)19(22-4)17(10-13)21-3/h5-11H,1H2,2-4H3.
What are the key properties of 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene has a molecular weight of 326.42 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene is sourced from PubChem (CID 127039641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).