N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine

C12H12ClN3O2S — CID 83267989

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
SMILESCc1cnc(NC(C)c2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2S/c1-7-6-14-12(5-9(7)16(17)18)15-8(2)10-3-4-11(13)19-10/h3-6,8H,1-2H3,(H,14,15)
InChIKeyMVYTYWDBJHKTIN-UHFFFAOYSA-N
MW297.77 g/mol
LogP4.19
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine (PubChem CID 83267989) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
PubChem CID83267989
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
SMILESCc1cnc(NC(C)c2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2S/c1-7-6-14-12(5-9(7)16(17)18)15-8(2)10-3-4-11(13)19-10/h3-6,8H,1-2H3,(H,14,15)
InChIKeyMVYTYWDBJHKTIN-UHFFFAOYSA-N
XLogP4.19
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[1-(2-chlorophenyl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83268375
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471427
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80804116
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82768998
5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitropyridin-2-amine
CID 106388838
4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974797
2-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrazine-2,5-diamine
CID 80653466
2-N-[1-(5-chlorothiophen-2-yl)ethyl]pyridine-2,5-diamine
CID 61468919
N-(1-cyclopentylethyl)-5-methyl-4-nitropyridin-2-amine
CID 83267136
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine
CID 54954319

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine (CID 83267989) is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine is Cc1cnc(NC(C)c2ccc(Cl)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine?
The InChIKey is MVYTYWDBJHKTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7-6-14-12(5-9(7)16(17)18)15-8(2)10-3-4-11(13)19-10/h3-6,8H,1-2H3,(H,14,15).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine has a molecular weight of 297.77 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine is sourced from PubChem (CID 83267989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).