(E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one

C19H16O2S — CID 118732204

IUPAC(E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1C(=O)/C=C/c1ccc2sccc2c1
InChIInChI=1S/C19H16O2S/c1-2-21-18-6-4-3-5-16(18)17(20)9-7-14-8-10-19-15(13-14)11-12-22-19/h3-13H,2H2,1H3/b9-7+
InChIKeyMRWZGRYNBGFMHO-VQHVLOKHSA-N
MW308.40 g/mol
LogP5.20
Rot. Bonds5

About (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one

(E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one (PubChem CID 118732204) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one
PubChem CID118732204
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Name(E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1C(=O)/C=C/c1ccc2sccc2c1
InChIInChI=1S/C19H16O2S/c1-2-21-18-6-4-3-5-16(18)17(20)9-7-14-8-10-19-15(13-14)11-12-22-19/h3-13H,2H2,1H3/b9-7+
InChIKeyMRWZGRYNBGFMHO-VQHVLOKHSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one (CID 118732204) is (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one is CCOc1ccccc1C(=O)/C=C/c1ccc2sccc2c1.
What is the InChIKey of (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is MRWZGRYNBGFMHO-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H16O2S/c1-2-21-18-6-4-3-5-16(18)17(20)9-7-14-8-10-19-15(13-14)11-12-22-19/h3-13H,2H2,1H3/b9-7+.
What are the key properties of (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one?
(E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 308.40 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzothiophen-5-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 118732204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).