ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate

C20H16O3S — CID 45104226

IUPACethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3)cc2c1
InChIInChI=1S/C20H16O3S/c1-2-23-20(22)15-9-11-18-16(12-15)13-19(24-18)17(21)10-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3/b10-8+
InChIKeyFLGYWNWYKAVNFJ-CSKARUKUSA-N
MW336.41 g/mol
LogP4.97
Rot. Bonds5

About ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate

ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate (PubChem CID 45104226) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate
PubChem CID45104226
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Nameethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3)cc2c1
InChIInChI=1S/C20H16O3S/c1-2-23-20(22)15-9-11-18-16(12-15)13-19(24-18)17(21)10-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3/b10-8+
InChIKeyFLGYWNWYKAVNFJ-CSKARUKUSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate (CID 45104226) is ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate is CCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3)cc2c1.
What is the InChIKey of ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate?
The InChIKey is FLGYWNWYKAVNFJ-CSKARUKUSA-N. The full InChI is InChI=1S/C20H16O3S/c1-2-23-20(22)15-9-11-18-16(12-15)13-19(24-18)17(21)10-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3/b10-8+.
What are the key properties of ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate?
ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 45104226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).