2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide

C18H22N3O3S+ — CID 2342897

IUPAC2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1[N+](=O)[O-])[C@@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C18H21N3O3S/c1-13(17(16-9-6-12-25-16)20-10-4-5-11-20)19-18(22)14-7-2-3-8-15(14)21(23)24/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,19,22)/p+1/t13-,17-/m0/s1
InChIKeyMQWQYQWCYUSRKW-GUYCJALGSA-O
MW360.46 g/mol
LogP2.19
Rot. Bonds6

About 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide

2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 2342897) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
PubChem CID2342897
Molecular FormulaC18H22N3O3S+
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1[N+](=O)[O-])[C@@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C18H21N3O3S/c1-13(17(16-9-6-12-25-16)20-10-4-5-11-20)19-18(22)14-7-2-3-8-15(14)21(23)24/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,19,22)/p+1/t13-,17-/m0/s1
InChIKeyMQWQYQWCYUSRKW-GUYCJALGSA-O
XLogP2.19
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitro-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342901
1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330900
1-cyclohexyl-3-[(1R,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330906
N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
CID 90500007
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
2,5-difluoro-4-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 104699258
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide
CID 90524043
2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide
CID 7440460
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180
4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110604
N'-(2-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3108599
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The IUPAC name of 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide (CID 2342897) is 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide is C[C@H](NC(=O)c1ccccc1[N+](=O)[O-])[C@@H](c1cccs1)[NH+]1CCCC1.
What is the InChIKey of 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The InChIKey is MQWQYQWCYUSRKW-GUYCJALGSA-O. The full InChI is InChI=1S/C18H21N3O3S/c1-13(17(16-9-6-12-25-16)20-10-4-5-11-20)19-18(22)14-7-2-3-8-15(14)21(23)24/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H,19,22)/p+1/t13-,17-/m0/s1.
What are the key properties of 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 360.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 2342897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).