1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol

C13H15N3O3S — CID 115964376

IUPAC1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(C)Cc2ccccn2)s1
InChIInChI=1S/C13H15N3O3S/c1-9(17)12-7-11(16(18)19)13(20-12)15(2)8-10-5-3-4-6-14-10/h3-7,9,17H,8H2,1-2H3
InChIKeyXNUAYKUHJVKQFP-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.74
Rot. Bonds5

About 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol

1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964376) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID115964376
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(C)Cc2ccccn2)s1
InChIInChI=1S/C13H15N3O3S/c1-9(17)12-7-11(16(18)19)13(20-12)15(2)8-10-5-3-4-6-14-10/h3-7,9,17H,8H2,1-2H3
InChIKeyXNUAYKUHJVKQFP-UHFFFAOYSA-N
XLogP2.74
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.74
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'}

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Related Compounds

1-[5-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964368
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
1-[5-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanol
CID 115964400
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
CID 106916389

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 115964376) is 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N(C)Cc2ccccn2)s1.
What is the InChIKey of 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is XNUAYKUHJVKQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9(17)12-7-11(16(18)19)13(20-12)15(2)8-10-5-3-4-6-14-10/h3-7,9,17H,8H2,1-2H3.
What are the key properties of 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 293.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).