methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate

C17H18O3S — CID 82886040

IUPACmethyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(C)c2)s1
InChIInChI=1S/C17H18O3S/c1-11-4-5-13(8-12(11)2)9-15(18)16-7-6-14(21-16)10-17(19)20-3/h4-8H,9-10H2,1-3H3
InChIKeyAVSZIQCBJOCHGW-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate

methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate (PubChem CID 82886040) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate
PubChem CID82886040
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(C)c2)s1
InChIInChI=1S/C17H18O3S/c1-11-4-5-13(8-12(11)2)9-15(18)16-7-6-14(21-16)10-17(19)20-3/h4-8H,9-10H2,1-3H3
InChIKeyAVSZIQCBJOCHGW-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenyl)-1-(5-ethylthiophen-2-yl)ethanone
CID 55196964
methyl 2-(5-butanoylthiophen-2-yl)acetate
CID 13224044
methyl 2-[5-(3-methylfuran-2-carbonyl)thiophen-2-yl]acetate
CID 82884899
1-(5-ethylthiophen-2-yl)-2-(4-iodophenyl)ethanone
CID 114974142
methyl 2-[5-(5-ethylfuran-2-carbonyl)thiophen-2-yl]acetate
CID 82884896
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
1-(5-ethylthiophen-2-yl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376823
methyl 2-[5-(2-fluoro-3-methylbenzoyl)thiophen-2-yl]acetate
CID 82884808
methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate
CID 18371052
methyl 2-[5-(2-bromo-4-methylbenzoyl)thiophen-2-yl]acetate
CID 82894244
methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate
CID 107981742
methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate
CID 106860860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate (CID 82886040) is methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(C)c2)s1.
What is the InChIKey of methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate?
The InChIKey is AVSZIQCBJOCHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-11-4-5-13(8-12(11)2)9-15(18)16-7-6-14(21-16)10-17(19)20-3/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate?
methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate has a molecular weight of 302.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(3,4-dimethylphenyl)acetyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82886040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).