(E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one

C17H12O2S — CID 5274455

IUPAC(E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc2sccc2c1O
InChIInChI=1S/C17H12O2S/c18-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(17(13)19)10-11-20-16/h1-11,19H/b8-6+
InChIKeyGZLZIQIXSZCBET-SOFGYWHQSA-N
MW280.35 g/mol
LogP4.50
Rot. Bonds3

About (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one

(E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one (PubChem CID 5274455) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one
PubChem CID5274455
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name(E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc2sccc2c1O
InChIInChI=1S/C17H12O2S/c18-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(17(13)19)10-11-20-16/h1-11,19H/b8-6+
InChIKeyGZLZIQIXSZCBET-SOFGYWHQSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.50
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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Related Compounds

(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
4-(3-phenylprop-2-enoyl)naphthalene-1-carboxylic acid
CID 70207100
(E)-1-[2-hydroxy-3-[(Z)-prop-1-enyl]phenyl]-3-phenylprop-2-en-1-one
CID 67659954
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 154371674
4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid
CID 11359948
disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate
CID 20685189
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
CID 56946404
(E)-N-(1-benzothiophen-5-yl)-3-phenylprop-2-enamide
CID 2423036
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 151077564

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one (CID 5274455) is (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc2sccc2c1O.
What is the InChIKey of (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one?
The InChIKey is GZLZIQIXSZCBET-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H12O2S/c18-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(17(13)19)10-11-20-16/h1-11,19H/b8-6+.
What are the key properties of (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one?
(E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one has a molecular weight of 280.35 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 5274455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).