methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate

C17H18O3S — CID 82886030

IUPACmethyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C17H18O3S/c1-11(2)12-4-6-13(7-5-12)17(19)15-9-8-14(21-15)10-16(18)20-3/h4-9,11H,10H2,1-3H3
InChIKeyZOHKHTQOOYLTFR-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.82
Rot. Bonds5

About methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate

methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate (PubChem CID 82886030) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate
PubChem CID82886030
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C17H18O3S/c1-11(2)12-4-6-13(7-5-12)17(19)15-9-8-14(21-15)10-16(18)20-3/h4-9,11H,10H2,1-3H3
InChIKeyZOHKHTQOOYLTFR-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-(3,4-difluorobenzoyl)thiophen-2-yl]acetate
CID 82885335
methyl 2-[5-(3-bromo-5-chlorobenzoyl)thiophen-2-yl]acetate
CID 107950021
methyl 2-[5-(3-bromo-5-fluorobenzoyl)thiophen-2-yl]acetate
CID 82884625
(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methanone
CID 43160962
methyl 2-[5-(2,4,6-trifluorobenzoyl)thiophen-2-yl]acetate
CID 82885826
methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate
CID 82885233
methyl 2-[5-(3-methylfuran-2-carbonyl)thiophen-2-yl]acetate
CID 82884899
methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate
CID 106860860
methyl 2-(5-butanoylthiophen-2-yl)acetate
CID 13224044
methyl 2-[5-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiophen-2-yl]acetate
CID 103309446
methyl 2-[5-(5-ethylfuran-2-carbonyl)thiophen-2-yl]acetate
CID 82884896
methyl 2-[5-(2,2-dimethylcyclopropanecarbonyl)thiophen-2-yl]acetate
CID 107000815

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate (CID 82886030) is methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate is COC(=O)Cc1ccc(C(=O)c2ccc(C(C)C)cc2)s1.
What is the InChIKey of methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate?
The InChIKey is ZOHKHTQOOYLTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-11(2)12-4-6-13(7-5-12)17(19)15-9-8-14(21-15)10-16(18)20-3/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate?
methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate has a molecular weight of 302.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate is sourced from PubChem (CID 82886030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).