[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

C20H21NO4S — CID 11908215

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO4S/c1-2-26(24)18-9-4-3-8-17(18)20(23)25-13-19(22)21-16-11-10-14-6-5-7-15(14)12-16/h3-4,8-12H,2,5-7,13H2,1H3,(H,21,22)/t26-/m0/s1
InChIKeyGOJVXMQBLSCYTC-SANMLTNESA-N
MW371.46 g/mol
LogP3.10
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (PubChem CID 11908215) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
PubChem CID11908215
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO4S/c1-2-26(24)18-9-4-3-8-17(18)20(23)25-13-19(22)21-16-11-10-14-6-5-7-15(14)12-16/h3-4,8-12H,2,5-7,13H2,1H3,(H,21,22)/t26-/m0/s1
InChIKeyGOJVXMQBLSCYTC-SANMLTNESA-N
XLogP3.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate with MolForge

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968232
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 18194187
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801554
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801556
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908108

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (CID 11908215) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The InChIKey is GOJVXMQBLSCYTC-SANMLTNESA-N. The full InChI is InChI=1S/C20H21NO4S/c1-2-26(24)18-9-4-3-8-17(18)20(23)25-13-19(22)21-16-11-10-14-6-5-7-15(14)12-16/h3-4,8-12H,2,5-7,13H2,1H3,(H,21,22)/t26-/m0/s1.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate has a molecular weight of 371.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11908215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).