[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C21H19FO4S — CID 7736074

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@H](C)C(=O)c2ccc(C)cc2)sc2cccc(F)c12
InChIInChI=1S/C21H19FO4S/c1-12-7-9-14(10-8-12)19(23)13(2)26-21(24)20-15(11-25-3)18-16(22)5-4-6-17(18)27-20/h4-10,13H,11H2,1-3H3/t13-/m1/s1
InChIKeyPODVMLGNBCCJRJ-CYBMUJFWSA-N
MW386.44 g/mol
LogP4.92
Rot. Bonds6

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 7736074) has the molecular formula C21H19FO4S and a molecular weight of 386.44 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID7736074
Molecular FormulaC21H19FO4S
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@H](C)C(=O)c2ccc(C)cc2)sc2cccc(F)c12
InChIInChI=1S/C21H19FO4S/c1-12-7-9-14(10-8-12)19(23)13(2)26-21(24)20-15(11-25-3)18-16(22)5-4-6-17(18)27-20/h4-10,13H,11H2,1-3H3/t13-/m1/s1
InChIKeyPODVMLGNBCCJRJ-CYBMUJFWSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 7736074) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)O[C@H](C)C(=O)c2ccc(C)cc2)sc2cccc(F)c12.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is PODVMLGNBCCJRJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19FO4S/c1-12-7-9-14(10-8-12)19(23)13(2)26-21(24)20-15(11-25-3)18-16(22)5-4-6-17(18)27-20/h4-10,13H,11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7736074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).