methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate

C16H16O4S — CID 54343280

IUPACmethyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(OC)cc1)c1cccs1
InChIInChI=1S/C16H16O4S/c1-19-12-7-5-11(6-8-12)14(17)10-13(16(18)20-2)15-4-3-9-21-15/h3-9,13H,10H2,1-2H3
InChIKeyUAMMYOIKNAJHJB-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.29
Rot. Bonds6

About methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate

methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate (PubChem CID 54343280) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate
PubChem CID54343280
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Namemethyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(OC)cc1)c1cccs1
InChIInChI=1S/C16H16O4S/c1-19-12-7-5-11(6-8-12)14(17)10-13(16(18)20-2)15-4-3-9-21-15/h3-9,13H,10H2,1-2H3
InChIKeyUAMMYOIKNAJHJB-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate
CID 68960165
methyl 2-(4-methoxyanilino)-2-thiophen-2-ylacetate
CID 61346939
5-(4-methoxyphenyl)-N-(2-methyl-1-thiophen-2-ylpropyl)-5-oxopentanamide
CID 55914870
dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate
CID 122393832
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976
1-(4-methoxyphenyl)-2-thiophen-2-ylpentan-3-one
CID 142647578
dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate
CID 146167349
methyl 2-thiophen-2-yloctanoate
CID 67745736
4-methoxy-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]benzamide
CID 97240938
N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108807760
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
3-amino-3-cyclopropyl-1-(4-methoxyphenyl)propan-1-one
CID 116608794

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate (CID 54343280) is methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate is COC(=O)C(CC(=O)c1ccc(OC)cc1)c1cccs1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate?
The InChIKey is UAMMYOIKNAJHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-12-7-5-11(6-8-12)14(17)10-13(16(18)20-2)15-4-3-9-21-15/h3-9,13H,10H2,1-2H3.
What are the key properties of methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate?
methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate has a molecular weight of 304.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate is sourced from PubChem (CID 54343280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).