7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile

C11H8N2OS — CID 865244

IUPAC7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(=S)[nH]c2c1
InChIInChI=1S/C11H8N2OS/c1-14-9-3-2-7-4-8(6-12)11(15)13-10(7)5-9/h2-5H,1H3,(H,13,15)
InChIKeyBVWBDRFIVYOYIC-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.78
Rot. Bonds1

About 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile

7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile (PubChem CID 865244) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile
PubChem CID865244
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC Name7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(=S)[nH]c2c1
InChIInChI=1S/C11H8N2OS/c1-14-9-3-2-7-4-8(6-12)11(15)13-10(7)5-9/h2-5H,1H3,(H,13,15)
InChIKeyBVWBDRFIVYOYIC-UHFFFAOYSA-N
XLogP2.78
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile?
The IUPAC name of 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile (CID 865244) is 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile?
The canonical SMILES for 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile is COc1ccc2cc(C#N)c(=S)[nH]c2c1.
What is the InChIKey of 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile?
The InChIKey is BVWBDRFIVYOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c1-14-9-3-2-7-4-8(6-12)11(15)13-10(7)5-9/h2-5H,1H3,(H,13,15).
What are the key properties of 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile?
7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile has a molecular weight of 216.26 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 865244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).