[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C23H22O3S — CID 7648365

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2cc(C)sc2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O3S/c1-14-5-9-18(10-6-14)21(24)22(19-11-7-15(2)8-12-19)26-23(25)20-13-16(3)27-17(20)4/h5-13,22H,1-4H3/t22-/m0/s1
InChIKeyCKLZEMRUFDKPGV-QFIPXVFZSA-N
MW378.49 g/mol
LogP5.76
Rot. Bonds5

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7648365) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7648365
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2cc(C)sc2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O3S/c1-14-5-9-18(10-6-14)21(24)22(19-11-7-15(2)8-12-19)26-23(25)20-13-16(3)27-17(20)4/h5-13,22H,1-4H3/t22-/m0/s1
InChIKeyCKLZEMRUFDKPGV-QFIPXVFZSA-N
XLogP5.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648607
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860985

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 7648365) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1ccc(C(=O)[C@@H](OC(=O)c2cc(C)sc2C)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is CKLZEMRUFDKPGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22O3S/c1-14-5-9-18(10-6-14)21(24)22(19-11-7-15(2)8-12-19)26-23(25)20-13-16(3)27-17(20)4/h5-13,22H,1-4H3/t22-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7648365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).