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

C17H11ClOS — CID 166628800

IUPAC(E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C17H11ClOS/c18-14-5-3-4-12(10-14)16(19)9-8-13-11-20-17-7-2-1-6-15(13)17/h1-11H/b9-8+
InChIKeyZLZRANJDLODEDH-CMDGGOBGSA-N
MW298.79 g/mol
LogP5.45
Rot. Bonds3

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

(E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 166628800) has the molecular formula C17H11ClOS and a molecular weight of 298.79 g/mol. Its IUPAC name is (E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one
PubChem CID166628800
Molecular FormulaC17H11ClOS
Molecular Weight298.79 g/mol
Exact Mass298.02
IUPAC Name(E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C17H11ClOS/c18-14-5-3-4-12(10-14)16(19)9-8-13-11-20-17-7-2-1-6-15(13)17/h1-11H/b9-8+
InChIKeyZLZRANJDLODEDH-CMDGGOBGSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.79
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one (CID 166628800) is (E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1csc2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is ZLZRANJDLODEDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H11ClOS/c18-14-5-3-4-12(10-14)16(19)9-8-13-11-20-17-7-2-1-6-15(13)17/h1-11H/b9-8+.
What are the key properties of (E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one?
(E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 298.79 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 166628800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).