[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C18H21NO6S2 — CID 8631913

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCOCCN(C(=O)COC(=O)c1cc2ccccc2s1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO6S2/c1-24-8-7-19(14-6-9-27(22,23)12-14)17(20)11-25-18(21)16-10-13-4-2-3-5-15(13)26-16/h2-5,10,14H,6-9,11-12H2,1H3/t14-/m0/s1
InChIKeyCLTKETQXPXRDAV-AWEZNQCLSA-N
MW411.50 g/mol
LogP1.72
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8631913) has the molecular formula C18H21NO6S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8631913
Molecular FormulaC18H21NO6S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCOCCN(C(=O)COC(=O)c1cc2ccccc2s1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO6S2/c1-24-8-7-19(14-6-9-27(22,23)12-14)17(20)11-25-18(21)16-10-13-4-2-3-5-15(13)26-16/h2-5,10,14H,6-9,11-12H2,1H3/t14-/m0/s1
InChIKeyCLTKETQXPXRDAV-AWEZNQCLSA-N
XLogP1.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508276
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508302
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8835243
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625274
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949711
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508544
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methoxyethyl)acetamide
CID 9009895
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 61266603
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate
CID 42952159
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8631913) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is COCCN(C(=O)COC(=O)c1cc2ccccc2s1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is CLTKETQXPXRDAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO6S2/c1-24-8-7-19(14-6-9-27(22,23)12-14)17(20)11-25-18(21)16-10-13-4-2-3-5-15(13)26-16/h2-5,10,14H,6-9,11-12H2,1H3/t14-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8631913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).