methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate

C20H18O4S — CID 57011187

IUPACmethyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=Cc3ccc(OC)c(OC)c3)cccc2s1
InChIInChI=1S/C20H18O4S/c1-22-16-10-8-13(11-17(16)23-2)7-9-14-5-4-6-18-15(14)12-19(25-18)20(21)24-3/h4-12H,1-3H3
InChIKeyLIAZUFGQHWBTKQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.88
Rot. Bonds5

About methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate

methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate (PubChem CID 57011187) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
PubChem CID57011187
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Namemethyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=Cc3ccc(OC)c(OC)c3)cccc2s1
InChIInChI=1S/C20H18O4S/c1-22-16-10-8-13(11-17(16)23-2)7-9-14-5-4-6-18-15(14)12-19(25-18)20(21)24-3/h4-12H,1-3H3
InChIKeyLIAZUFGQHWBTKQ-UHFFFAOYSA-N
XLogP4.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 19007728
methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57040065
methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 66811385
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzoate
CID 21190809
2-[2-(3,4-dimethoxyphenyl)ethenyl]aniline
CID 71418980
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213036
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one
CID 66664459
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide
CID 178068620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate (CID 57011187) is methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C=Cc3ccc(OC)c(OC)c3)cccc2s1.
What is the InChIKey of methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate?
The InChIKey is LIAZUFGQHWBTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-22-16-10-8-13(11-17(16)23-2)7-9-14-5-4-6-18-15(14)12-19(25-18)20(21)24-3/h4-12H,1-3H3.
What are the key properties of methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate?
methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 57011187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).