methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate

C13H16O3S — CID 107000815

IUPACmethyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)C2CC2(C)C)s1
InChIInChI=1S/C13H16O3S/c1-13(2)7-9(13)12(15)10-5-4-8(17-10)6-11(14)16-3/h4-5,9H,6-7H2,1-3H3
InChIKeyILBXKWLAKQXTAK-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate

methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate (PubChem CID 107000815) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate
PubChem CID107000815
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)C2CC2(C)C)s1
InChIInChI=1S/C13H16O3S/c1-13(2)7-9(13)12(15)10-5-4-8(17-10)6-11(14)16-3/h4-5,9H,6-7H2,1-3H3
InChIKeyILBXKWLAKQXTAK-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tiaprofenic Acid
CID 5468
Suprofen methyl ester
CID 3642305
(S)-Tiaprofenic acid
CID 181380
Methyl 6-(5-acetyl-2-thienyl)hexanoate
CID 2173303
(R)-Tiaprofenic acid
CID 190591
Methyl 2,5-bis(1,1-dimethylethyl)-gamma-oxo-3-thiophenebutanoate
CID 770014
Tiaprofenic Acid Methyl Ester
CID 527330
3-Oxo-2-(thiophene-2-carbonyl)butyric acid methyl ester
CID 2760274
Methyl 3,3-dimethyl-2-(thiophen-2-yl)butanoate
CID 155821711
cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 102131962
Methyl beta-(2,5-diethyl-3-thenoyl)propionate
CID 751049
Methyl 2-methyl-3-oxo-3-(thiophen-2-yl)propanoate
CID 12341858

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate (CID 107000815) is methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate is COC(=O)Cc1ccc(C(=O)C2CC2(C)C)s1.
What is the InChIKey of methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate?
The InChIKey is ILBXKWLAKQXTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2)7-9(13)12(15)10-5-4-8(17-10)6-11(14)16-3/h4-5,9H,6-7H2,1-3H3.
What are the key properties of methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate?
methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate has a molecular weight of 252.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate is sourced from PubChem (CID 107000815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).