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

C16H12O3S — CID 57040065

IUPACmethyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=Cc3ccco3)cccc2s1
InChIInChI=1S/C16H12O3S/c1-18-16(17)15-10-13-11(4-2-6-14(13)20-15)7-8-12-5-3-9-19-12/h2-10H,1H3
InChIKeyKDCWMZVZORMTHC-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.45
Rot. Bonds3

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

methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate (PubChem CID 57040065) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate
PubChem CID57040065
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Namemethyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=Cc3ccco3)cccc2s1
InChIInChI=1S/C16H12O3S/c1-18-16(17)15-10-13-11(4-2-6-14(13)20-15)7-8-12-5-3-9-19-12/h2-10H,1H3
InChIKeyKDCWMZVZORMTHC-UHFFFAOYSA-N
XLogP4.45
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate (CID 57040065) is methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C=Cc3ccco3)cccc2s1.
What is the InChIKey of methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate?
The InChIKey is KDCWMZVZORMTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-18-16(17)15-10-13-11(4-2-6-14(13)20-15)7-8-12-5-3-9-19-12/h2-10H,1H3.
What are the key properties of methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate?
methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 57040065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).