[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C18H16BrN3O6S — CID 23880961

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H16BrN3O6S/c19-12-9-11(22(26)27)5-6-13(12)20-16(23)10-28-18(25)14-3-1-7-21(14)17(24)15-4-2-8-29-15/h2,4-6,8-9,14H,1,3,7,10H2,(H,20,23)
InChIKeyRHEQAQQNWJKSFC-UHFFFAOYSA-N
MW482.31 g/mol
LogP3.21
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 23880961) has the molecular formula C18H16BrN3O6S and a molecular weight of 482.31 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID23880961
Molecular FormulaC18H16BrN3O6S
Molecular Weight482.31 g/mol
Exact Mass480.99
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H16BrN3O6S/c19-12-9-11(22(26)27)5-6-13(12)20-16(23)10-28-18(25)14-3-1-7-21(14)17(24)15-4-2-8-29-15/h2,4-6,8-9,14H,1,3,7,10H2,(H,20,23)
InChIKeyRHEQAQQNWJKSFC-UHFFFAOYSA-N
XLogP3.21
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 53.21
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-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 11907554
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23741088
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532621
[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-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-(quinolin-5-ylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 29439862
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23885019
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4877022

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 23880961) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1C(=O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is RHEQAQQNWJKSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O6S/c19-12-9-11(22(26)27)5-6-13(12)20-16(23)10-28-18(25)14-3-1-7-21(14)17(24)15-4-2-8-29-15/h2,4-6,8-9,14H,1,3,7,10H2,(H,20,23).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 482.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 23880961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).