2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol

C14H10N2OS — CID 658897

IUPAC2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol
SMILESOc1c(/C=N/c2cccnc2)sc2ccccc12
InChIInChI=1S/C14H10N2OS/c17-14-11-5-1-2-6-12(11)18-13(14)9-16-10-4-3-7-15-8-10/h1-9,17H/b16-9+
InChIKeySGLVVBQJUSGTHI-CXUHLZMHSA-N
MW254.31 g/mol
LogP3.75
Rot. Bonds2

About 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol

2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol (PubChem CID 658897) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol
PubChem CID658897
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol
SMILESOc1c(/C=N/c2cccnc2)sc2ccccc12
InChIInChI=1S/C14H10N2OS/c17-14-11-5-1-2-6-12(11)18-13(14)9-16-10-4-3-7-15-8-10/h1-9,17H/b16-9+
InChIKeySGLVVBQJUSGTHI-CXUHLZMHSA-N
XLogP3.75
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol?
The IUPAC name of 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol (CID 658897) is 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol.
What is the SMILES notation for 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol?
The canonical SMILES for 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol is Oc1c(/C=N/c2cccnc2)sc2ccccc12.
What is the InChIKey of 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol?
The InChIKey is SGLVVBQJUSGTHI-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H10N2OS/c17-14-11-5-1-2-6-12(11)18-13(14)9-16-10-4-3-7-15-8-10/h1-9,17H/b16-9+.
What are the key properties of 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol?
2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol has a molecular weight of 254.31 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-yliminomethyl)-1-benzothiophen-3-ol is sourced from PubChem (CID 658897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).