2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile

C21H18N2OS — CID 1475700

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(CSc2nc(-c3ccccc3)cc(C)c2C#N)cc1
InChIInChI=1S/C21H18N2OS/c1-15-12-20(17-6-4-3-5-7-17)23-21(19(15)13-22)25-14-16-8-10-18(24-2)11-9-16/h3-12H,14H2,1-2H3
InChIKeyUGTCPTYLKJPRPQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.23
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile

2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile (PubChem CID 1475700) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile
PubChem CID1475700
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(CSc2nc(-c3ccccc3)cc(C)c2C#N)cc1
InChIInChI=1S/C21H18N2OS/c1-15-12-20(17-6-4-3-5-7-17)23-21(19(15)13-22)25-14-16-8-10-18(24-2)11-9-16/h3-12H,14H2,1-2H3
InChIKeyUGTCPTYLKJPRPQ-UHFFFAOYSA-N
XLogP5.23
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3165607
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3329563
2-ethylsulfanyl-4-methyl-6-phenylpyridine-3-carbonitrile
CID 4083056
2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3330687
2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3165592
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 146681689
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927
2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3131140
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 866024

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile (CID 1475700) is 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile is COc1ccc(CSc2nc(-c3ccccc3)cc(C)c2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is UGTCPTYLKJPRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-15-12-20(17-6-4-3-5-7-17)23-21(19(15)13-22)25-14-16-8-10-18(24-2)11-9-16/h3-12H,14H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile?
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 346.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 1475700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).