ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate

C19H15ClO2S — CID 67356868

IUPACethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)c1scc2cc(Cl)ccc12
InChIInChI=1S/C19H15ClO2S/c1-2-22-18(21)11-17(13-6-4-3-5-7-13)19-16-9-8-15(20)10-14(16)12-23-19/h3-12H,2H2,1H3/b17-11+
InChIKeyDTWRKMDKRUXXIB-GZTJUZNOSA-N
MW342.85 g/mol
LogP5.55
Rot. Bonds4

About ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate

ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate (PubChem CID 67356868) has the molecular formula C19H15ClO2S and a molecular weight of 342.85 g/mol. Its IUPAC name is ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate
PubChem CID67356868
Molecular FormulaC19H15ClO2S
Molecular Weight342.85 g/mol
Exact Mass342.05
IUPAC Nameethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)c1scc2cc(Cl)ccc12
InChIInChI=1S/C19H15ClO2S/c1-2-22-18(21)11-17(13-6-4-3-5-7-13)19-16-9-8-15(20)10-14(16)12-23-19/h3-12H,2H2,1H3/b17-11+
InChIKeyDTWRKMDKRUXXIB-GZTJUZNOSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.85
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate
CID 67356432
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (Z)-3-(2,5-dimethylfuran-3-yl)-3-phenylprop-2-enoate
CID 102479878
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
CID 67355654
ethyl (Z)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
CID 59831746
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate (CID 67356868) is ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate is CCOC(=O)/C=C(\c1ccccc1)c1scc2cc(Cl)ccc12.
What is the InChIKey of ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate?
The InChIKey is DTWRKMDKRUXXIB-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H15ClO2S/c1-2-22-18(21)11-17(13-6-4-3-5-7-13)19-16-9-8-15(20)10-14(16)12-23-19/h3-12H,2H2,1H3/b17-11+.
What are the key properties of ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate?
ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate has a molecular weight of 342.85 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-chloro-2-benzothiophen-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 67356868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).