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

C20H20O3S — CID 162665727

IUPAC3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
SMILESCOc1cc(/C=C\c2sc3ccccc3c2C)cc(OC)c1OC
InChIInChI=1S/C20H20O3S/c1-13-15-7-5-6-8-19(15)24-18(13)10-9-14-11-16(21-2)20(23-4)17(12-14)22-3/h5-12H,1-4H3/b10-9-
InChIKeyJXDDZSKCCIYQBK-KTKRTIGZSA-N
MW340.44 g/mol
LogP5.41
Rot. Bonds5

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

3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene (PubChem CID 162665727) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene.

Molecular Properties

Compound Name3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
PubChem CID162665727
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene
SMILESCOc1cc(/C=C\c2sc3ccccc3c2C)cc(OC)c1OC
InChIInChI=1S/C20H20O3S/c1-13-15-7-5-6-8-19(15)24-18(13)10-9-14-11-16(21-2)20(23-4)17(12-14)22-3/h5-12H,1-4H3/b10-9-
InChIKeyJXDDZSKCCIYQBK-KTKRTIGZSA-N
XLogP5.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The IUPAC name of 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene (CID 162665727) is 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene.
What is the SMILES notation for 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The canonical SMILES for 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene is COc1cc(/C=C\c2sc3ccccc3c2C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
The InChIKey is JXDDZSKCCIYQBK-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H20O3S/c1-13-15-7-5-6-8-19(15)24-18(13)10-9-14-11-16(21-2)20(23-4)17(12-14)22-3/h5-12H,1-4H3/b10-9-.
What are the key properties of 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene?
3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene has a molecular weight of 340.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzothiophene is sourced from PubChem (CID 162665727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).