N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine

C12H13N3O2S — CID 60810570

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
SMILESCC(NCc1csc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C12H13N3O2S/c1-9(11-4-2-3-5-13-11)14-7-10-6-12(15(16)17)18-8-10/h2-6,8-9,14H,7H2,1H3
InChIKeyPGUGOBZDGCJXER-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.90
Rot. Bonds5

About N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine

N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine (PubChem CID 60810570) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
PubChem CID60810570
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
SMILESCC(NCc1csc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C12H13N3O2S/c1-9(11-4-2-3-5-13-11)14-7-10-6-12(15(16)17)18-8-10/h2-6,8-9,14H,7H2,1H3
InChIKeyPGUGOBZDGCJXER-UHFFFAOYSA-N
XLogP2.90
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.90
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-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811027
1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 119112036
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
(1R)-1-pyridin-2-yl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 81402120
(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 94202076

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine (CID 60810570) is N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine is CC(NCc1csc([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine?
The InChIKey is PGUGOBZDGCJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-9(11-4-2-3-5-13-11)14-7-10-6-12(15(16)17)18-8-10/h2-6,8-9,14H,7H2,1H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine?
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine has a molecular weight of 263.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 60810570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).