1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione

C22H18O3S — CID 19596431

IUPAC1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione
SMILESC=Cc1ccc(-c2ccc(C(=O)CC(=O)c3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C22H18O3S/c1-3-15-4-6-17(7-5-15)21-12-13-22(26-21)20(24)14-19(23)16-8-10-18(25-2)11-9-16/h3-13H,1,14H2,2H3
InChIKeyLKTMWTYHWDENSA-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.52
Rot. Bonds7

About 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione

1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione (PubChem CID 19596431) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione
PubChem CID19596431
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione
SMILESC=Cc1ccc(-c2ccc(C(=O)CC(=O)c3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C22H18O3S/c1-3-15-4-6-17(7-5-15)21-12-13-22(26-21)20(24)14-19(23)16-8-10-18(25-2)11-9-16/h3-13H,1,14H2,2H3
InChIKeyLKTMWTYHWDENSA-UHFFFAOYSA-N
XLogP5.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 58657217
N-(2-hydroxyethyl)-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 117087642
(3-hydroxyphenyl)-[5-(4-methoxyphenyl)thiophen-2-yl]methanone
CID 56928772
1-[5-(4-methoxyphenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861149
(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid
CID 68591897
1-(4-ethenylphenyl)butane-1,3-dione
CID 11622470
2-[4-(4-ethenylphenyl)phenyl]-4,6-bis(4-methoxyphenyl)-1,3,5-triazine
CID 59439786
methyl 6-[5-(4-methoxyphenyl)thiophen-2-yl]naphthalene-2-carboxylate
CID 69360767
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 59761459
4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
CID 2782518

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione (CID 19596431) is 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione is C=Cc1ccc(-c2ccc(C(=O)CC(=O)c3ccc(OC)cc3)s2)cc1.
What is the InChIKey of 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione?
The InChIKey is LKTMWTYHWDENSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3S/c1-3-15-4-6-17(7-5-15)21-12-13-22(26-21)20(24)14-19(23)16-8-10-18(25-2)11-9-16/h3-13H,1,14H2,2H3.
What are the key properties of 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione?
1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione has a molecular weight of 362.45 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 19596431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).