2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile

C13H12N4O2S — CID 75426709

IUPAC2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCc1ccc(C(C)Nc2nccc(C#N)c2[N+](=O)[O-])s1
InChIInChI=1S/C13H12N4O2S/c1-8-3-4-11(20-8)9(2)16-13-12(17(18)19)10(7-14)5-6-15-13/h3-6,9H,1-2H3,(H,15,16)
InChIKeyCNMIEOJHCXHIRG-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.40
Rot. Bonds4

About 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile

2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile (PubChem CID 75426709) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
PubChem CID75426709
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCc1ccc(C(C)Nc2nccc(C#N)c2[N+](=O)[O-])s1
InChIInChI=1S/C13H12N4O2S/c1-8-3-4-11(20-8)9(2)16-13-12(17(18)19)10(7-14)5-6-15-13/h3-6,9H,1-2H3,(H,15,16)
InChIKeyCNMIEOJHCXHIRG-UHFFFAOYSA-N
XLogP3.40
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
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'}

Analyze 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 82813994
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 116650598
3-[1-(5-methylthiophen-2-yl)ethylamino]pyrazine-2-carbonitrile
CID 62673071
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82812615
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
5-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridin-2-amine
CID 66278508
2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82814100
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 82794892
2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82814093
6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447678

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile (CID 75426709) is 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile is Cc1ccc(C(C)Nc2nccc(C#N)c2[N+](=O)[O-])s1.
What is the InChIKey of 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The InChIKey is CNMIEOJHCXHIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-3-4-11(20-8)9(2)16-13-12(17(18)19)10(7-14)5-6-15-13/h3-6,9H,1-2H3,(H,15,16).
What are the key properties of 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile has a molecular weight of 288.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 75426709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).