[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate

C21H18O3S — CID 7759957

IUPAC[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2cccs2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18O3S/c1-14-5-9-16(10-6-14)19(22)20(17-11-7-15(2)8-12-17)24-21(23)18-4-3-13-25-18/h3-13,20H,1-2H3/t20-/m1/s1
InChIKeyIBMBSHOYXQFLND-HXUWFJFHSA-N
MW350.44 g/mol
LogP5.15
Rot. Bonds5

About [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 7759957) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID7759957
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2cccs2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18O3S/c1-14-5-9-16(10-6-14)19(22)20(17-11-7-15(2)8-12-17)24-21(23)18-4-3-13-25-18/h3-13,20H,1-2H3/t20-/m1/s1
InChIKeyIBMBSHOYXQFLND-HXUWFJFHSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] thiophene-2-carboxylate
CID 849635
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613
(2-oxo-1-phenylpropyl) thiophene-2-carboxylate
CID 134968020
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860985
[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 51686573
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 3227610

Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate (CID 7759957) is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate is Cc1ccc(C(=O)[C@H](OC(=O)c2cccs2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is IBMBSHOYXQFLND-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18O3S/c1-14-5-9-16(10-6-14)19(22)20(17-11-7-15(2)8-12-17)24-21(23)18-4-3-13-25-18/h3-13,20H,1-2H3/t20-/m1/s1.
What are the key properties of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 7759957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).