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

C20H15ClO3S — CID 45104227

IUPACethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3Cl)cc2c1
InChIInChI=1S/C20H15ClO3S/c1-2-24-20(23)14-8-10-18-15(11-14)12-19(25-18)17(22)9-7-13-5-3-4-6-16(13)21/h3-12H,2H2,1H3/b9-7+
InChIKeyIWYXMSPQCKIDNL-VQHVLOKHSA-N
MW370.86 g/mol
LogP5.63
Rot. Bonds5

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

ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate (PubChem CID 45104227) has the molecular formula C20H15ClO3S and a molecular weight of 370.86 g/mol. Its IUPAC name is ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate
PubChem CID45104227
Molecular FormulaC20H15ClO3S
Molecular Weight370.86 g/mol
Exact Mass370.04
IUPAC Nameethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3Cl)cc2c1
InChIInChI=1S/C20H15ClO3S/c1-2-24-20(23)14-8-10-18-15(11-14)12-19(25-18)17(22)9-7-13-5-3-4-6-16(13)21/h3-12H,2H2,1H3/b9-7+
InChIKeyIWYXMSPQCKIDNL-VQHVLOKHSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.63
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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Related Compounds

Methyl 3-chlorobenzo[b]thiophene-2-carboxylate
CID 607073
Methyl 2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate
CID 44142466
ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-6-carboxylate
CID 53233124
Methyl 3-chloro-6-methylbenzo(b)thiophene-2-carboxylate
CID 4154210
Ethyl 8-chloro-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
CID 127042948
2-[7-(4-Chlorobenzoyl)-1-benzothiophen-5-yl]acetic acid
CID 13704401
ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-5-carboxylate
CID 45104226
2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate
CID 45104231
Ethyl 4-Chloro-1-benzothiophene-2-carboxylate
CID 45104233
Methyl 2-Acetylbenzo[b]thiophene-5-carboxylate
CID 46884424
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
CID 53233240
Methyl 3,5-dimethylbenzo[b]thiophene-2-carboxylate
CID 12561471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate (CID 45104227) is ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate is CCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3Cl)cc2c1.
What is the InChIKey of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate?
The InChIKey is IWYXMSPQCKIDNL-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H15ClO3S/c1-2-24-20(23)14-8-10-18-15(11-14)12-19(25-18)17(22)9-7-13-5-3-4-6-16(13)21/h3-12H,2H2,1H3/b9-7+.
What are the key properties of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate?
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate has a molecular weight of 370.86 g/mol, XLogP of 5.63, 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-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 45104227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).