[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C21H18O3S — CID 7490560

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2s1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H18O3S/c1-13(20(22)17-10-9-14-6-4-7-15(14)11-17)24-21(23)19-12-16-5-2-3-8-18(16)25-19/h2-3,5,8-13H,4,6-7H2,1H3/t13-/m1/s1
InChIKeyVEDKNUKZDKRNPF-CYBMUJFWSA-N
MW350.44 g/mol
LogP4.82
Rot. Bonds4

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 7490560) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID7490560
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2s1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H18O3S/c1-13(20(22)17-10-9-14-6-4-7-15(14)11-17)24-21(23)19-12-16-5-2-3-8-18(16)25-19/h2-3,5,8-13H,4,6-7H2,1H3/t13-/m1/s1
InChIKeyVEDKNUKZDKRNPF-CYBMUJFWSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-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-fluorophenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508380
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46645192
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824653
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
(1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16577434
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887409
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7190302
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839828

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 7490560) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1cc2ccccc2s1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is VEDKNUKZDKRNPF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18O3S/c1-13(20(22)17-10-9-14-6-4-7-15(14)11-17)24-21(23)19-12-16-5-2-3-8-18(16)25-19/h2-3,5,8-13H,4,6-7H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7490560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).