[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate

C21H22O4S — CID 7767577

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)O[C@H](C)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22O4S/c1-13(20(22)16-8-7-14-5-4-6-15(14)11-16)25-21(23)18-10-9-17(26-3)12-19(18)24-2/h7-13H,4-6H2,1-3H3/t13-/m1/s1
InChIKeyDZDWGNGXXJHYPJ-CYBMUJFWSA-N
MW370.47 g/mol
LogP4.33
Rot. Bonds6

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 7767577) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID7767577
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)O[C@H](C)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22O4S/c1-13(20(22)16-8-7-14-5-4-6-15(14)11-16)25-21(23)18-10-9-17(26-3)12-19(18)24-2/h7-13H,4-6H2,1-3H3/t13-/m1/s1
InChIKeyDZDWGNGXXJHYPJ-CYBMUJFWSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 7767644
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467911
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
N-(2,3-dihydro-1H-inden-5-yl)-2-methoxy-4-methylsulfanylbenzamide
CID 2124983
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7794882
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786288
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786289
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014061
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014196

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate (CID 7767577) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)O[C@H](C)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is DZDWGNGXXJHYPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22O4S/c1-13(20(22)16-8-7-14-5-4-6-15(14)11-16)25-21(23)18-10-9-17(26-3)12-19(18)24-2/h7-13H,4-6H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 370.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 7767577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).