2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile

C18H14N2S2 — CID 691796

IUPAC2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCc1cccc(CSc2nc(-c3cccs3)ccc2C#N)c1
InChIInChI=1S/C18H14N2S2/c1-13-4-2-5-14(10-13)12-22-18-15(11-19)7-8-16(20-18)17-6-3-9-21-17/h2-10H,12H2,1H3
InChIKeyQWNKIBJLEZJJKH-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.28
Rot. Bonds4

About 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile

2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 691796) has the molecular formula C18H14N2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID691796
Molecular FormulaC18H14N2S2
Molecular Weight322.46 g/mol
Exact Mass322.06
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCc1cccc(CSc2nc(-c3cccs3)ccc2C#N)c1
InChIInChI=1S/C18H14N2S2/c1-13-4-2-5-14(10-13)12-22-18-15(11-19)7-8-16(20-18)17-6-3-9-21-17/h2-10H,12H2,1H3
InChIKeyQWNKIBJLEZJJKH-UHFFFAOYSA-N
XLogP5.28
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile (CID 691796) is 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile is Cc1cccc(CSc2nc(-c3cccs3)ccc2C#N)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is QWNKIBJLEZJJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S2/c1-13-4-2-5-14(10-13)12-22-18-15(11-19)7-8-16(20-18)17-6-3-9-21-17/h2-10H,12H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile?
2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 322.46 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 691796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).