4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid

C10H12N2O6S — CID 62479844

IUPAC4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H12N2O6S/c1-18-3-2-7(10(14)15)11-9(13)6-4-8(12(16)17)19-5-6/h4-5,7H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyRCOHFFAEBMIBTH-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.88
Rot. Bonds7

About 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid

4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid (PubChem CID 62479844) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
PubChem CID62479844
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H12N2O6S/c1-18-3-2-7(10(14)15)11-9(13)6-4-8(12(16)17)19-5-6/h4-5,7H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyRCOHFFAEBMIBTH-UHFFFAOYSA-N
XLogP0.88
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820184
2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
CID 60811563
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
CID 120702454
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 62479993
N-(1-cyclopropylethyl)-5-nitrothiophene-3-carboxamide
CID 47242608
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820298
4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
CID 102769782

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid (CID 62479844) is 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid is COCCC(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid?
The InChIKey is RCOHFFAEBMIBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S/c1-18-3-2-7(10(14)15)11-9(13)6-4-8(12(16)17)19-5-6/h4-5,7H,2-3H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid?
4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid has a molecular weight of 288.28 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 62479844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).