[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

C17H21NO5S2 — CID 8668432

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(COC(=O)CS[C@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H21NO5S2/c19-16(18-14-5-4-12-2-1-3-13(12)8-14)9-23-17(20)10-24-15-6-7-25(21,22)11-15/h4-5,8,15H,1-3,6-7,9-11H2,(H,18,19)/t15-/m0/s1
InChIKeyQAYZEZDJRACNBB-HNNXBMFYSA-N
MW383.49 g/mol
LogP1.58
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8668432) has the molecular formula C17H21NO5S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8668432
Molecular FormulaC17H21NO5S2
Molecular Weight383.49 g/mol
Exact Mass383.09
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(COC(=O)CS[C@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H21NO5S2/c19-16(18-14-5-4-12-2-1-3-13(12)8-14)9-23-17(20)10-24-15-6-7-25(21,22)11-15/h4-5,8,15H,1-3,6-7,9-11H2,(H,18,19)/t15-/m0/s1
InChIKeyQAYZEZDJRACNBB-HNNXBMFYSA-N
XLogP1.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668148
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668258
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668337
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668228
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668193
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725235
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932814
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 4804141
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8668432) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is O=C(COC(=O)CS[C@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is QAYZEZDJRACNBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO5S2/c19-16(18-14-5-4-12-2-1-3-13(12)8-14)9-23-17(20)10-24-15-6-7-25(21,22)11-15/h4-5,8,15H,1-3,6-7,9-11H2,(H,18,19)/t15-/m0/s1.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 383.49 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8668432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).