2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol

C15H12N2OS — CID 658869

IUPAC2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol
SMILESOc1c(/C=N/Cc2ccncc2)sc2ccccc12
InChIInChI=1S/C15H12N2OS/c18-15-12-3-1-2-4-13(12)19-14(15)10-17-9-11-5-7-16-8-6-11/h1-8,10,18H,9H2/b17-10+
InChIKeyNXBQPZFAKSWFHS-LICLKQGHSA-N
MW268.34 g/mol
LogP3.62
Rot. Bonds3

About 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol

2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol (PubChem CID 658869) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol
PubChem CID658869
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol
SMILESOc1c(/C=N/Cc2ccncc2)sc2ccccc12
InChIInChI=1S/C15H12N2OS/c18-15-12-3-1-2-4-13(12)19-14(15)10-17-9-11-5-7-16-8-6-11/h1-8,10,18H,9H2/b17-10+
InChIKeyNXBQPZFAKSWFHS-LICLKQGHSA-N
XLogP3.62
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.62
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-4-ylmethyliminomethyl)-1-benzothiophen-3-ol?
The IUPAC name of 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol (CID 658869) is 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol.
What is the SMILES notation for 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol?
The canonical SMILES for 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol is Oc1c(/C=N/Cc2ccncc2)sc2ccccc12.
What is the InChIKey of 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol?
The InChIKey is NXBQPZFAKSWFHS-LICLKQGHSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-15-12-3-1-2-4-13(12)19-14(15)10-17-9-11-5-7-16-8-6-11/h1-8,10,18H,9H2/b17-10+.
What are the key properties of 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol?
2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol has a molecular weight of 268.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethyliminomethyl)-1-benzothiophen-3-ol is sourced from PubChem (CID 658869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).