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

C18H14O2S — CID 166631716

IUPAC(E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(O)c(C(=O)/C=C/c2csc3ccccc23)c1
InChIInChI=1S/C18H14O2S/c1-12-6-8-16(19)15(10-12)17(20)9-7-13-11-21-18-5-3-2-4-14(13)18/h2-11,19H,1H3/b9-7+
InChIKeyFSQLQCIOAYZGMY-VQHVLOKHSA-N
MW294.38 g/mol
LogP4.81
Rot. Bonds3

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

(E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 166631716) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is (E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
PubChem CID166631716
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name(E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(O)c(C(=O)/C=C/c2csc3ccccc23)c1
InChIInChI=1S/C18H14O2S/c1-12-6-8-16(19)15(10-12)17(20)9-7-13-11-21-18-5-3-2-4-14(13)18/h2-11,19H,1H3/b9-7+
InChIKeyFSQLQCIOAYZGMY-VQHVLOKHSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
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-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one (CID 166631716) is (E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one is Cc1ccc(O)c(C(=O)/C=C/c2csc3ccccc23)c1.
What is the InChIKey of (E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is FSQLQCIOAYZGMY-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H14O2S/c1-12-6-8-16(19)15(10-12)17(20)9-7-13-11-21-18-5-3-2-4-14(13)18/h2-11,19H,1H3/b9-7+.
What are the key properties of (E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
(E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 294.38 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzothiophen-3-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 166631716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).