3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one

C20H16OS — CID 71366312

IUPAC3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2ccc(C=CC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C20H16OS/c1-15-7-9-17(10-8-15)20-14-12-18(22-20)11-13-19(21)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyXKXNGIJAIUHZGG-UHFFFAOYSA-N
MW304.41 g/mol
LogP5.62
Rot. Bonds4

About 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one

3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one (PubChem CID 71366312) has the molecular formula C20H16OS and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
PubChem CID71366312
Molecular FormulaC20H16OS
Molecular Weight304.41 g/mol
Exact Mass304.09
IUPAC Name3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2ccc(C=CC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C20H16OS/c1-15-7-9-17(10-8-15)20-14-12-18(22-20)11-13-19(21)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyXKXNGIJAIUHZGG-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.41
LogP ≤ 55.62
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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Related Compounds

1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
CID 71398985
(E)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 47116505
ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
CID 70958646
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 102224605
(E)-3-[5-(4-iodophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43154002
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
(E)-N-(3-acetylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668831
(E)-N-(2,4-dimethylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667814
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
CID 8895236
3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 79050471

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one (CID 71366312) is 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one is Cc1ccc(-c2ccc(C=CC(=O)c3ccccc3)s2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one?
The InChIKey is XKXNGIJAIUHZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16OS/c1-15-7-9-17(10-8-15)20-14-12-18(22-20)11-13-19(21)16-5-3-2-4-6-16/h2-14H,1H3.
What are the key properties of 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one?
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one has a molecular weight of 304.41 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 71366312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).