2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine

C12H13ClN4O2S — CID 80804116

IUPAC2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NC(C)c2ccc(Cl)s2)n1
InChIInChI=1S/C12H13ClN4O2S/c1-7(9-4-5-10(13)20-9)15-12-8(17(18)19)3-6-11(14-2)16-12/h3-7H,1-2H3,(H2,14,15,16)
InChIKeyKYQYFBAYDYRQBK-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.92
Rot. Bonds5

About 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 80804116) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID80804116
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NC(C)c2ccc(Cl)s2)n1
InChIInChI=1S/C12H13ClN4O2S/c1-7(9-4-5-10(13)20-9)15-12-8(17(18)19)3-6-11(14-2)16-12/h3-7H,1-2H3,(H2,14,15,16)
InChIKeyKYQYFBAYDYRQBK-UHFFFAOYSA-N
XLogP3.92
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.92
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

2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80783338
6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80784346
6-N-methyl-2-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80800953
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80803114
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methylpyridine-2,6-diamine
CID 80804014
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83267989
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80792924
6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471427
3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82768998
6-N-methyl-3-nitro-2-N-(1-piperidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80783478

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine (CID 80804116) is 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(NC(C)c2ccc(Cl)s2)n1.
What is the InChIKey of 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is KYQYFBAYDYRQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-7(9-4-5-10(13)20-9)15-12-8(17(18)19)3-6-11(14-2)16-12/h3-7H,1-2H3,(H2,14,15,16).
What are the key properties of 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 312.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80804116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).