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

C19H18O3S — CID 127040593

IUPAC2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
SMILESC=C(c1cc(OC)c(OC)c(OC)c1)c1cc2ccccc2s1
InChIInChI=1S/C19H18O3S/c1-12(18-11-13-7-5-6-8-17(13)23-18)14-9-15(20-2)19(22-4)16(10-14)21-3/h5-11H,1H2,2-4H3
InChIKeyRBYPFMCJSVKCGW-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.99
Rot. Bonds5

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

2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene (PubChem CID 127040593) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
PubChem CID127040593
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
SMILESC=C(c1cc(OC)c(OC)c(OC)c1)c1cc2ccccc2s1
InChIInChI=1S/C19H18O3S/c1-12(18-11-13-7-5-6-8-17(13)23-18)14-9-15(20-2)19(22-4)16(10-14)21-3/h5-11H,1H2,2-4H3
InChIKeyRBYPFMCJSVKCGW-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 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The IUPAC name of 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene (CID 127040593) is 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene.
What is the SMILES notation for 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The canonical SMILES for 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene is C=C(c1cc(OC)c(OC)c(OC)c1)c1cc2ccccc2s1.
What is the InChIKey of 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The InChIKey is RBYPFMCJSVKCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-12(18-11-13-7-5-6-8-17(13)23-18)14-9-15(20-2)19(22-4)16(10-14)21-3/h5-11H,1H2,2-4H3.
What are the key properties of 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
2-[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 2-[1-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene is sourced from PubChem (CID 127040593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).