2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C17H19N3O3S — CID 51199558

IUPAC2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1c(NCC(=O)N2CCCC2c2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3S/c1-12-13(5-2-6-14(12)20(22)23)18-11-17(21)19-9-3-7-15(19)16-8-4-10-24-16/h2,4-6,8,10,15,18H,3,7,9,11H2,1H3
InChIKeyGFRSHLNFCAFDCQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.74
Rot. Bonds5

About 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 51199558) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID51199558
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1c(NCC(=O)N2CCCC2c2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3S/c1-12-13(5-2-6-14(12)20(22)23)18-11-17(21)19-9-3-7-15(19)16-8-4-10-24-16/h2,4-6,8,10,15,18H,3,7,9,11H2,1H3
InChIKeyGFRSHLNFCAFDCQ-UHFFFAOYSA-N
XLogP3.74
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
2-(2-chloroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199463
2-(5-chloro-2,4-dimethoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17423018
N-ethyl-N-[[2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]methyl]acetamide
CID 86983782
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94058448
5-chloro-N-methyl-2-[[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]amino]benzamide
CID 94630105
2-(4-nitrophenyl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51152877
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 55918213
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
CID 51282466

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 51199558) is 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is Cc1c(NCC(=O)N2CCCC2c2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is GFRSHLNFCAFDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-13(5-2-6-14(12)20(22)23)18-11-17(21)19-9-3-7-15(19)16-8-4-10-24-16/h2,4-6,8,10,15,18H,3,7,9,11H2,1H3.
What are the key properties of 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 345.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 51199558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).