ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate

C17H14O2S2 — CID 14696267

IUPACethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/C=C/c2cc3ccccc3s2)s1
InChIInChI=1S/C17H14O2S2/c1-2-19-17(18)16-10-9-13(20-16)7-8-14-11-12-5-3-4-6-15(12)21-14/h3-11H,2H2,1H3/b8-7+
InChIKeyCZANPFJPIBMCQC-BQYQJAHWSA-N
MW314.43 g/mol
LogP5.31
Rot. Bonds4

About ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate

ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate (PubChem CID 14696267) has the molecular formula C17H14O2S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
PubChem CID14696267
Molecular FormulaC17H14O2S2
Molecular Weight314.43 g/mol
Exact Mass314.04
IUPAC Nameethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/C=C/c2cc3ccccc3s2)s1
InChIInChI=1S/C17H14O2S2/c1-2-19-17(18)16-10-9-13(20-16)7-8-14-11-12-5-3-4-6-15(12)21-14/h3-11H,2H2,1H3/b8-7+
InChIKeyCZANPFJPIBMCQC-BQYQJAHWSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate (CID 14696267) is ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(/C=C/c2cc3ccccc3s2)s1.
What is the InChIKey of ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate?
The InChIKey is CZANPFJPIBMCQC-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14O2S2/c1-2-19-17(18)16-10-9-13(20-16)7-8-14-11-12-5-3-4-6-15(12)21-14/h3-11H,2H2,1H3/b8-7+.
What are the key properties of ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate?
ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate is sourced from PubChem (CID 14696267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).