6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid

C13H13N3O4S — CID 81447678

IUPAC6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
SMILESCc1ccc(C(C)Nc2ncc(C(=O)O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O4S/c1-7-3-4-11(21-7)8(2)15-12-10(16(19)20)5-9(6-14-12)13(17)18/h3-6,8H,1-2H3,(H,14,15)(H,17,18)
InChIKeyFBIBMZMZZCFKBI-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.23
Rot. Bonds5

About 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid

6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81447678) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81447678
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
SMILESCc1ccc(C(C)Nc2ncc(C(=O)O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O4S/c1-7-3-4-11(21-7)8(2)15-12-10(16(19)20)5-9(6-14-12)13(17)18/h3-6,8H,1-2H3,(H,14,15)(H,17,18)
InChIKeyFBIBMZMZZCFKBI-UHFFFAOYSA-N
XLogP3.23
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.23
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

5-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridin-2-amine
CID 66278508
5-amino-6-[1-(5-methylthiophen-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81440150
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
CID 81310580
4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 61355560
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471427
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80784346

Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid (CID 81447678) is 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid is Cc1ccc(C(C)Nc2ncc(C(=O)O)cc2[N+](=O)[O-])s1.
What is the InChIKey of 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is FBIBMZMZZCFKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-3-4-11(21-7)8(2)15-12-10(16(19)20)5-9(6-14-12)13(17)18/h3-6,8H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid?
6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81447678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).