methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate

C20H14O2S2 — CID 57282914

IUPACmethyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=Cc3cccc4sccc34)cccc2s1
InChIInChI=1S/C20H14O2S2/c1-22-20(21)19-12-16-14(5-3-7-18(16)24-19)9-8-13-4-2-6-17-15(13)10-11-23-17/h2-12H,1H3
InChIKeyPBHLRSFNLLHTCZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP6.07
Rot. Bonds3

About methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate

methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate (PubChem CID 57282914) has the molecular formula C20H14O2S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate
PubChem CID57282914
Molecular FormulaC20H14O2S2
Molecular Weight350.46 g/mol
Exact Mass350.04
IUPAC Namemethyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=Cc3cccc4sccc34)cccc2s1
InChIInChI=1S/C20H14O2S2/c1-22-20(21)19-12-16-14(5-3-7-18(16)24-19)9-8-13-4-2-6-17-15(13)10-11-23-17/h2-12H,1H3
InChIKeyPBHLRSFNLLHTCZ-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate (CID 57282914) is methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C=Cc3cccc4sccc34)cccc2s1.
What is the InChIKey of methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate?
The InChIKey is PBHLRSFNLLHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S2/c1-22-20(21)19-12-16-14(5-3-7-18(16)24-19)9-8-13-4-2-6-17-15(13)10-11-23-17/h2-12H,1H3.
What are the key properties of methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate?
methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 57282914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).