[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C16H18N2O7S — CID 11924319

IUPAC[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H]1CC(=O)[C@@H](CC(=O)OCC(=O)NC(=O)c2cccs2)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C16H18N2O7S/c1-9-5-12(19)10(11(9)7-18(23)24)6-15(21)25-8-14(20)17-16(22)13-3-2-4-26-13/h2-4,9-11H,5-8H2,1H3,(H,17,20,22)/t9-,10-,11+/m0/s1
InChIKeySXOYRRKNAZGIMV-GARJFASQSA-N
MW382.39 g/mol
LogP1.06
Rot. Bonds7

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11924319) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11924319
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H]1CC(=O)[C@@H](CC(=O)OCC(=O)NC(=O)c2cccs2)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C16H18N2O7S/c1-9-5-12(19)10(11(9)7-18(23)24)6-15(21)25-8-14(20)17-16(22)13-3-2-4-26-13/h2-4,9-11H,5-8H2,1H3,(H,17,20,22)/t9-,10-,11+/m0/s1
InChIKeySXOYRRKNAZGIMV-GARJFASQSA-N
XLogP1.06
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
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 [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773965
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915472
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923768
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-methylcyclopropane-1-carboxylate
CID 4885518
trans-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2539027
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 97003900
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8529028
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971427
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971317
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915335
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808026
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 55356370

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11924319) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@H]1CC(=O)[C@@H](CC(=O)OCC(=O)NC(=O)c2cccs2)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is SXOYRRKNAZGIMV-GARJFASQSA-N. The full InChI is InChI=1S/C16H18N2O7S/c1-9-5-12(19)10(11(9)7-18(23)24)6-15(21)25-8-14(20)17-16(22)13-3-2-4-26-13/h2-4,9-11H,5-8H2,1H3,(H,17,20,22)/t9-,10-,11+/m0/s1.
What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 382.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11924319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).