2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid

C12H11N3O5S — CID 115321276

IUPAC2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
SMILESCOc1ccc([N+](=O)[O-])c(NC(C(=O)O)c2cccs2)n1
InChIInChI=1S/C12H11N3O5S/c1-20-9-5-4-7(15(18)19)11(13-9)14-10(12(16)17)8-3-2-6-21-8/h2-6,10H,1H3,(H,13,14)(H,16,17)
InChIKeyYSIMHTMBFZTWPP-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.30
Rot. Bonds6

About 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid

2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115321276) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115321276
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
SMILESCOc1ccc([N+](=O)[O-])c(NC(C(=O)O)c2cccs2)n1
InChIInChI=1S/C12H11N3O5S/c1-20-9-5-4-7(15(18)19)11(13-9)14-10(12(16)17)8-3-2-6-21-8/h2-6,10H,1H3,(H,13,14)(H,16,17)
InChIKeyYSIMHTMBFZTWPP-UHFFFAOYSA-N
XLogP2.30
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.30
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

3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 70978458
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanoic acid
CID 113286704
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115354802
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321439
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 103554673
N-but-3-yn-2-yl-6-methoxy-3-nitropyridin-2-amine
CID 114418080
6-methoxy-3-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 115321436
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 112703231
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113286719
6-methoxy-N-(1-methylsulfinylpropan-2-yl)-3-nitropyridin-2-amine
CID 113413444
6-methoxy-N-(2-methylpentan-3-yl)-3-nitropyridin-2-amine
CID 79883263
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid (CID 115321276) is 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid is COc1ccc([N+](=O)[O-])c(NC(C(=O)O)c2cccs2)n1.
What is the InChIKey of 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is YSIMHTMBFZTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-20-9-5-4-7(15(18)19)11(13-9)14-10(12(16)17)8-3-2-6-21-8/h2-6,10H,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid?
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 309.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115321276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).