2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid

C11H12N4O4S — CID 103554673

IUPAC2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCc1nc([N+](=O)[O-])c(NC(C(=O)O)c2cccs2)n1C
InChIInChI=1S/C11H12N4O4S/c1-6-12-10(15(18)19)9(14(6)2)13-8(11(16)17)7-4-3-5-20-7/h3-5,8,13H,1-2H3,(H,16,17)
InChIKeyPVQXLJUWJNDHLX-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.94
Rot. Bonds5

About 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid

2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 103554673) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid
PubChem CID103554673
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCc1nc([N+](=O)[O-])c(NC(C(=O)O)c2cccs2)n1C
InChIInChI=1S/C11H12N4O4S/c1-6-12-10(15(18)19)9(14(6)2)13-8(11(16)17)7-4-3-5-20-7/h3-5,8,13H,1-2H3,(H,16,17)
InChIKeyPVQXLJUWJNDHLX-UHFFFAOYSA-N
XLogP1.94
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2,3-dimethyl-5-nitro-N-(1-thiophen-2-ylpropyl)imidazol-4-amine
CID 103554809
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284409
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
CID 115321276
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284453
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 49428433
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
CID 114202644
2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 103554791
2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
CID 115284521
2-[(3-carbamoyl-6-methyl-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
CID 115284584

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid (CID 103554673) is 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid is Cc1nc([N+](=O)[O-])c(NC(C(=O)O)c2cccs2)n1C.
What is the InChIKey of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is PVQXLJUWJNDHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-6-12-10(15(18)19)9(14(6)2)13-8(11(16)17)7-4-3-5-20-7/h3-5,8,13H,1-2H3,(H,16,17).
What are the key properties of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid?
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 296.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 103554673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).