(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one

C14H9NOS — CID 155262579

IUPAC(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccccn2)Sc2ccccc21
InChIInChI=1S/C14H9NOS/c16-14-11-6-1-2-7-12(11)17-13(14)9-10-5-3-4-8-15-10/h1-9H/b13-9-
InChIKeyUMRVYXOQZKXFIM-LCYFTJDESA-N
MW239.30 g/mol
LogP3.41
Rot. Bonds1

About (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one

(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one (PubChem CID 155262579) has the molecular formula C14H9NOS and a molecular weight of 239.30 g/mol. Its IUPAC name is (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one
PubChem CID155262579
Molecular FormulaC14H9NOS
Molecular Weight239.30 g/mol
Exact Mass239.04
IUPAC Name(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccccn2)Sc2ccccc21
InChIInChI=1S/C14H9NOS/c16-14-11-6-1-2-7-12(11)17-13(14)9-10-5-3-4-8-15-10/h1-9H/b13-9-
InChIKeyUMRVYXOQZKXFIM-LCYFTJDESA-N
XLogP3.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one (CID 155262579) is (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one is O=C1/C(=C/c2ccccn2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one?
The InChIKey is UMRVYXOQZKXFIM-LCYFTJDESA-N. The full InChI is InChI=1S/C14H9NOS/c16-14-11-6-1-2-7-12(11)17-13(14)9-10-5-3-4-8-15-10/h1-9H/b13-9-.
What are the key properties of (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one?
(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one has a molecular weight of 239.30 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 155262579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).