[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C17H18O5S2 — CID 9059199

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(C)s1
InChIInChI=1S/C17H18O5S2/c1-10-5-6-13(24(4,20)21)8-14(10)17(19)22-9-16(18)15-7-11(2)23-12(15)3/h5-8H,9H2,1-4H3
InChIKeyGLDQLNOUNGIKDT-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.12
Rot. Bonds5

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 9059199) has the molecular formula C17H18O5S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID9059199
Molecular FormulaC17H18O5S2
Molecular Weight366.46 g/mol
Exact Mass366.06
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(C)s1
InChIInChI=1S/C17H18O5S2/c1-10-5-6-13(24(4,20)21)8-14(10)17(19)22-9-16(18)15-7-11(2)23-12(15)3/h5-8H,9H2,1-4H3
InChIKeyGLDQLNOUNGIKDT-UHFFFAOYSA-N
XLogP3.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220
[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
[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-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849377
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
CID 7849505
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate
CID 47073636

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 9059199) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is GLDQLNOUNGIKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S2/c1-10-5-6-13(24(4,20)21)8-14(10)17(19)22-9-16(18)15-7-11(2)23-12(15)3/h5-8H,9H2,1-4H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 366.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 9059199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).