[1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate

C17H16O4S — CID 18123195

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OC(C)C(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C17H16O4S/c1-10-4-6-13(7-5-10)16(19)12(3)21-17(20)15-9-8-14(22-15)11(2)18/h4-9,12H,1-3H3
InChIKeyQPWSDRYNLKWUIX-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.69
Rot. Bonds5

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate (PubChem CID 18123195) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
PubChem CID18123195
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OC(C)C(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C17H16O4S/c1-10-4-6-13(7-5-10)16(19)12(3)21-17(20)15-9-8-14(22-15)11(2)18/h4-9,12H,1-3H3
InChIKeyQPWSDRYNLKWUIX-UHFFFAOYSA-N
XLogP3.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490353
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352014
(1-oxo-1-phenylpropan-2-yl) 5-chlorothiophene-2-carboxylate
CID 55306617
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123312
[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123221
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521741
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 24686842

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate (CID 18123195) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate is CC(=O)c1ccc(C(=O)OC(C)C(=O)c2ccc(C)cc2)s1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate?
The InChIKey is QPWSDRYNLKWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-10-4-6-13(7-5-10)16(19)12(3)21-17(20)15-9-8-14(22-15)11(2)18/h4-9,12H,1-3H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 18123195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).