1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one

C14H11FO2S — CID 75853663

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccsc2)cc1F
InChIInChI=1S/C14H11FO2S/c1-17-14-5-3-11(8-12(14)15)13(16)4-2-10-6-7-18-9-10/h2-9H,1H3
InChIKeyRABBHRMIPKLNEK-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.79
Rot. Bonds4

About 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one

1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 75853663) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID75853663
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccsc2)cc1F
InChIInChI=1S/C14H11FO2S/c1-17-14-5-3-11(8-12(14)15)13(16)4-2-10-6-7-18-9-10/h2-9H,1H3
InChIKeyRABBHRMIPKLNEK-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 78905959
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 38865159
(Z)-3-(3-hydroxy-4-methoxyphenyl)-1-thiophen-3-ylprop-2-en-1-one
CID 97462584
(E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one
CID 103454138
(Z)-1-phenyl-3-thiophen-3-ylprop-2-en-1-one
CID 54608846
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566700
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one (CID 75853663) is 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccsc2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is RABBHRMIPKLNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c1-17-14-5-3-11(8-12(14)15)13(16)4-2-10-6-7-18-9-10/h2-9H,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one?
1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 262.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 75853663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).