[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate

C15H12Cl2O3S — CID 7604414

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)s1
InChIInChI=1S/C15H12Cl2O3S/c1-8-6-10(9(2)21-8)13(18)7-20-15(19)14-11(16)4-3-5-12(14)17/h3-6H,7H2,1-2H3
InChIKeyARMYEJWMWUTXIT-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.71
Rot. Bonds4

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 7604414) has the molecular formula C15H12Cl2O3S and a molecular weight of 343.23 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID7604414
Molecular FormulaC15H12Cl2O3S
Molecular Weight343.23 g/mol
Exact Mass341.99
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)s1
InChIInChI=1S/C15H12Cl2O3S/c1-8-6-10(9(2)21-8)13(18)7-20-15(19)14-11(16)4-3-5-12(14)17/h3-6H,7H2,1-2H3
InChIKeyARMYEJWMWUTXIT-UHFFFAOYSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2,6-dichlorobenzoate
CID 18268152
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 8861754
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123266
2-(3-chlorophenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 60662425
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7603594
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199
2-(4-chloro-2-methylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 60662304
(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9464807
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 8955385
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethoxy]benzamide
CID 43231129
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7628370

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate (CID 7604414) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate is Cc1cc(C(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is ARMYEJWMWUTXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3S/c1-8-6-10(9(2)21-8)13(18)7-20-15(19)14-11(16)4-3-5-12(14)17/h3-6H,7H2,1-2H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 343.23 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 7604414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).