ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate

C21H18O4S — CID 45104228

IUPACethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccc(OC)cc3)cc2c1
InChIInChI=1S/C21H18O4S/c1-3-25-21(23)15-7-11-19-16(12-15)13-20(26-19)18(22)10-6-14-4-8-17(24-2)9-5-14/h4-13H,3H2,1-2H3/b10-6+
InChIKeyIJOJMTXQVDCEGS-UXBLZVDNSA-N
MW366.44 g/mol
LogP4.98
Rot. Bonds6

About ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate

ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate (PubChem CID 45104228) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate
PubChem CID45104228
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Nameethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccc(OC)cc3)cc2c1
InChIInChI=1S/C21H18O4S/c1-3-25-21(23)15-7-11-19-16(12-15)13-20(26-19)18(22)10-6-14-4-8-17(24-2)9-5-14/h4-13H,3H2,1-2H3/b10-6+
InChIKeyIJOJMTXQVDCEGS-UXBLZVDNSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate (CID 45104228) is ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate is CCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccc(OC)cc3)cc2c1.
What is the InChIKey of ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate?
The InChIKey is IJOJMTXQVDCEGS-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H18O4S/c1-3-25-21(23)15-7-11-19-16(12-15)13-20(26-19)18(22)10-6-14-4-8-17(24-2)9-5-14/h4-13H,3H2,1-2H3/b10-6+.
What are the key properties of ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate?
ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 45104228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).