(E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one

C17H12OS — CID 146011103

IUPAC(E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1csc2ccccc12
InChIInChI=1S/C17H12OS/c18-16(11-10-13-6-2-1-3-7-13)15-12-19-17-9-5-4-8-14(15)17/h1-12H/b11-10+
InChIKeyZZMRAEIICXPUGU-ZHACJKMWSA-N
MW264.35 g/mol
LogP4.80
Rot. Bonds3

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

(E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one (PubChem CID 146011103) has the molecular formula C17H12OS and a molecular weight of 264.35 g/mol. Its IUPAC name is (E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one
PubChem CID146011103
Molecular FormulaC17H12OS
Molecular Weight264.35 g/mol
Exact Mass264.06
IUPAC Name(E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1csc2ccccc12
InChIInChI=1S/C17H12OS/c18-16(11-10-13-6-2-1-3-7-13)15-12-19-17-9-5-4-8-14(15)17/h1-12H/b11-10+
InChIKeyZZMRAEIICXPUGU-ZHACJKMWSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.80
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)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one (CID 146011103) is (E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1csc2ccccc12.
What is the InChIKey of (E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one?
The InChIKey is ZZMRAEIICXPUGU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H12OS/c18-16(11-10-13-6-2-1-3-7-13)15-12-19-17-9-5-4-8-14(15)17/h1-12H/b11-10+.
What are the key properties of (E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one?
(E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one has a molecular weight of 264.35 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 146011103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).