[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C18H21NO5S2 — CID 46625274

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCCN(C(=O)C(C)OC(=O)c1cc2ccccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO5S2/c1-3-19(14-8-9-26(22,23)11-14)17(20)12(2)24-18(21)16-10-13-6-4-5-7-15(13)25-16/h4-7,10,12,14H,3,8-9,11H2,1-2H3
InChIKeyQCTZTEVFRAVUIS-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.48
Rot. Bonds5

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 46625274) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID46625274
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCCN(C(=O)C(C)OC(=O)c1cc2ccccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO5S2/c1-3-19(14-8-9-26(22,23)11-14)17(20)12(2)24-18(21)16-10-13-6-4-5-7-15(13)25-16/h4-7,10,12,14H,3,8-9,11H2,1-2H3
InChIKeyQCTZTEVFRAVUIS-UHFFFAOYSA-N
XLogP2.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46621423
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508302
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508276
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309659
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8985007
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960023
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46625982
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 46625274) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is CCN(C(=O)C(C)OC(=O)c1cc2ccccc2s1)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is QCTZTEVFRAVUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-3-19(14-8-9-26(22,23)11-14)17(20)12(2)24-18(21)16-10-13-6-4-5-7-15(13)25-16/h4-7,10,12,14H,3,8-9,11H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46625274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).