[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

C18H20N2O7S2 — CID 46621423

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCCN(C(=O)C(C)OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O7S2/c1-3-19(14-6-7-29(25,26)10-14)17(21)11(2)27-18(22)16-9-12-8-13(20(23)24)4-5-15(12)28-16/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3
InChIKeyYZYSDHLMOWICRP-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.39
Rot. Bonds6

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46621423) has the molecular formula C18H20N2O7S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46621423
Molecular FormulaC18H20N2O7S2
Molecular Weight440.50 g/mol
Exact Mass440.07
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCCN(C(=O)C(C)OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O7S2/c1-3-19(14-6-7-29(25,26)10-14)17(21)11(2)27-18(22)16-9-12-8-13(20(23)24)4-5-15(12)28-16/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3
InChIKeyYZYSDHLMOWICRP-UHFFFAOYSA-N
XLogP2.39
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625274
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309659
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18284288
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 26004596
[(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
[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
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007694
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007696
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (CID 46621423) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is CCN(C(=O)C(C)OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is YZYSDHLMOWICRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S2/c1-3-19(14-6-7-29(25,26)10-14)17(21)11(2)27-18(22)16-9-12-8-13(20(23)24)4-5-15(12)28-16/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46621423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).