1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone

C17H15N3O2S — CID 58706610

IUPAC1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(Nc3cc(CO)ccn3)n2)s1
InChIInChI=1S/C17H15N3O2S/c1-11(22)14-5-6-15(23-14)13-3-2-4-16(19-13)20-17-9-12(10-21)7-8-18-17/h2-9,21H,10H2,1H3,(H,18,19,20)
InChIKeyLPOBYRJNVBOUOX-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.64
Rot. Bonds5

About 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone

1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone (PubChem CID 58706610) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone
PubChem CID58706610
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(Nc3cc(CO)ccn3)n2)s1
InChIInChI=1S/C17H15N3O2S/c1-11(22)14-5-6-15(23-14)13-3-2-4-16(19-13)20-17-9-12(10-21)7-8-18-17/h2-9,21H,10H2,1H3,(H,18,19,20)
InChIKeyLPOBYRJNVBOUOX-UHFFFAOYSA-N
XLogP3.64
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone (CID 58706610) is 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc(Nc3cc(CO)ccn3)n2)s1.
What is the InChIKey of 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone?
The InChIKey is LPOBYRJNVBOUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-11(22)14-5-6-15(23-14)13-3-2-4-16(19-13)20-17-9-12(10-21)7-8-18-17/h2-9,21H,10H2,1H3,(H,18,19,20).
What are the key properties of 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone?
1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone has a molecular weight of 325.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-2-pyridinyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 58706610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).