[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C19H19N3O6S — CID 9491755

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H19N3O6S/c1-12-6-7-13(22(26)27)10-14(12)20-17(23)11-28-19(25)15-4-2-8-21(15)18(24)16-5-3-9-29-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyLIVHLWKDSQLEQB-HNNXBMFYSA-N
MW417.44 g/mol
LogP2.75
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 9491755) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID9491755
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H19N3O6S/c1-12-6-7-13(22(26)27)10-14(12)20-17(23)11-28-19(25)15-4-2-8-21(15)18(24)16-5-3-9-29-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyLIVHLWKDSQLEQB-HNNXBMFYSA-N
XLogP2.75
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23880961
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23741088
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 11907554
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532621
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7890967
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921045
[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 51504438
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 3519182
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542012
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4877022
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 9491755) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is LIVHLWKDSQLEQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-12-6-7-13(22(26)27)10-14(12)20-17(23)11-28-19(25)15-4-2-8-21(15)18(24)16-5-3-9-29-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,20,23)/t15-/m0/s1.
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 9491755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).