[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C19H16O3S — CID 7490353

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C19H16O3S/c1-12-7-9-14(10-8-12)18(20)13(2)22-19(21)17-11-15-5-3-4-6-16(15)23-17/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyVTNHVKGOFZUOHB-CYBMUJFWSA-N
MW324.40 g/mol
LogP4.64
Rot. Bonds4

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 7490353) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID7490353
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C19H16O3S/c1-12-7-9-14(10-8-12)18(20)13(2)22-19(21)17-11-15-5-3-4-6-16(15)23-17/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyVTNHVKGOFZUOHB-CYBMUJFWSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508380
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CID 7490560
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960081
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46645192
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[1-(4-methylphenyl)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123195
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352014
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887409
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 7490353) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is VTNHVKGOFZUOHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16O3S/c1-12-7-9-14(10-8-12)18(20)13(2)22-19(21)17-11-15-5-3-4-6-16(15)23-17/h3-11,13H,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7490353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).