2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid

C12H16N2O5S — CID 115429625

IUPAC2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-3-12(4-2,11(16)17)7-13-10(15)8-5-6-9(20-8)14(18)19/h5-6H,3-4,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyRAIOWINDOSRXON-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.28
Rot. Bonds7

About 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid

2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 115429625) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
PubChem CID115429625
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-3-12(4-2,11(16)17)7-13-10(15)8-5-6-9(20-8)14(18)19/h5-6H,3-4,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyRAIOWINDOSRXON-UHFFFAOYSA-N
XLogP2.28
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 122108269
N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 103899714
N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106145018
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(2-bromo-3-ethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106288052
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
CID 115636478
5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid
CID 115429647
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate
CID 26878197
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
N-[1-(hydroxymethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
CID 55082053

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid (CID 115429625) is 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is RAIOWINDOSRXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-3-12(4-2,11(16)17)7-13-10(15)8-5-6-9(20-8)14(18)19/h5-6H,3-4,7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 115429625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).