2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol

C19H20N4O2S — CID 58706821

IUPAC2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol
SMILESC/C(=N\OCCO)c1ccc(-c2cccc(Nc3cc(C)ccn3)n2)s1
InChIInChI=1S/C19H20N4O2S/c1-13-8-9-20-19(12-13)22-18-5-3-4-15(21-18)17-7-6-16(26-17)14(2)23-25-11-10-24/h3-9,12,24H,10-11H2,1-2H3,(H,20,21,22)/b23-14+
InChIKeyXAVOGLCRPLULKT-OEAKJJBVSA-N
MW368.46 g/mol
LogP3.99
Rot. Bonds7

About 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol

2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol (PubChem CID 58706821) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol.

Molecular Properties

Compound Name2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol
PubChem CID58706821
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol
SMILESC/C(=N\OCCO)c1ccc(-c2cccc(Nc3cc(C)ccn3)n2)s1
InChIInChI=1S/C19H20N4O2S/c1-13-8-9-20-19(12-13)22-18-5-3-4-15(21-18)17-7-6-16(26-17)14(2)23-25-11-10-24/h3-9,12,24H,10-11H2,1-2H3,(H,20,21,22)/b23-14+
InChIKeyXAVOGLCRPLULKT-OEAKJJBVSA-N
XLogP3.99
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol?
The IUPAC name of 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol (CID 58706821) is 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol.
What is the SMILES notation for 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol?
The canonical SMILES for 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol is C/C(=N\OCCO)c1ccc(-c2cccc(Nc3cc(C)ccn3)n2)s1.
What is the InChIKey of 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol?
The InChIKey is XAVOGLCRPLULKT-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-8-9-20-19(12-13)22-18-5-3-4-15(21-18)17-7-6-16(26-17)14(2)23-25-11-10-24/h3-9,12,24H,10-11H2,1-2H3,(H,20,21,22)/b23-14+.
What are the key properties of 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol?
2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol has a molecular weight of 368.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]ethylideneamino]oxyethanol is sourced from PubChem (CID 58706821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).