ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium

C16H20N3O3S+ — CID 8718537

IUPACethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S/c1-3-18(11-13-7-6-10-23-13)12(2)16(20)17-14-8-4-5-9-15(14)19(21)22/h4-10,12H,3,11H2,1-2H3,(H,17,20)/p+1/t12-/m1/s1
InChIKeyHIMGCWOFBIBWTC-GFCCVEGCSA-O
MW334.42 g/mol
LogP2.09
Rot. Bonds7

About ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium

ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8718537) has the molecular formula C16H20N3O3S+ and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Nameethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
PubChem CID8718537
Molecular FormulaC16H20N3O3S+
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Nameethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S/c1-3-18(11-13-7-6-10-23-13)12(2)16(20)17-14-8-4-5-9-15(14)19(21)22/h4-10,12H,3,11H2,1-2H3,(H,17,20)/p+1/t12-/m1/s1
InChIKeyHIMGCWOFBIBWTC-GFCCVEGCSA-O
XLogP2.09
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.09
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

[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718586
(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8516996
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718441
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 9349371
ethyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718494
ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718491
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8769698
(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8515540
2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)acetamide
CID 8965861
methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302700
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium
CID 9370920
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516915

Frequently Asked Questions

What is the IUPAC name of ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium (CID 8718537) is ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium is CC[NH+](Cc1cccs1)[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is HIMGCWOFBIBWTC-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H19N3O3S/c1-3-18(11-13-7-6-10-23-13)12(2)16(20)17-14-8-4-5-9-15(14)19(21)22/h4-10,12H,3,11H2,1-2H3,(H,17,20)/p+1/t12-/m1/s1.
What are the key properties of ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium?
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 334.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).