ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate

C20H15ClO3S — CID 53233240

IUPACethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccccc3Cl)sc2c1
InChIInChI=1S/C20H15ClO3S/c1-2-24-20(23)15-8-7-14-11-19(25-18(14)12-15)17(22)10-9-13-5-3-4-6-16(13)21/h3-12H,2H2,1H3/b10-9+
InChIKeyFNPMEKONMQSKEB-MDZDMXLPSA-N
MW370.86 g/mol
LogP5.63
Rot. Bonds5

About ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate

ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate (PubChem CID 53233240) 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-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
PubChem CID53233240
Molecular FormulaC20H15ClO3S
Molecular Weight370.86 g/mol
Exact Mass370.04
IUPAC Nameethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccccc3Cl)sc2c1
InChIInChI=1S/C20H15ClO3S/c1-2-24-20(23)15-8-7-14-11-19(25-18(14)12-15)17(22)10-9-13-5-3-4-6-16(13)21/h3-12H,2H2,1H3/b10-9+
InChIKeyFNPMEKONMQSKEB-MDZDMXLPSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate (CID 53233240) is ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate is CCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccccc3Cl)sc2c1.
What is the InChIKey of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The InChIKey is FNPMEKONMQSKEB-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H15ClO3S/c1-2-24-20(23)15-8-7-14-11-19(25-18(14)12-15)17(22)10-9-13-5-3-4-6-16(13)21/h3-12H,2H2,1H3/b10-9+.
What are the key properties of ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-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-6-carboxylate is sourced from PubChem (CID 53233240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).