(3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone

C21H19NOS — CID 101472808

IUPAC(3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone
SMILESCc1cccc(C(=O)c2cccnc2SC(C)c2ccccc2)c1
InChIInChI=1S/C21H19NOS/c1-15-8-6-11-18(14-15)20(23)19-12-7-13-22-21(19)24-16(2)17-9-4-3-5-10-17/h3-14,16H,1-2H3
InChIKeyGLEUQUJDFNEOQY-UHFFFAOYSA-N
MW333.46 g/mol
LogP5.47
Rot. Bonds5

About (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone

(3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone (PubChem CID 101472808) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone
PubChem CID101472808
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC Name(3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone
SMILESCc1cccc(C(=O)c2cccnc2SC(C)c2ccccc2)c1
InChIInChI=1S/C21H19NOS/c1-15-8-6-11-18(14-15)20(23)19-12-7-13-22-21(19)24-16(2)17-9-4-3-5-10-17/h3-14,16H,1-2H3
InChIKeyGLEUQUJDFNEOQY-UHFFFAOYSA-N
XLogP5.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone?
The IUPAC name of (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone (CID 101472808) is (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone.
What is the SMILES notation for (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone?
The canonical SMILES for (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone is Cc1cccc(C(=O)c2cccnc2SC(C)c2ccccc2)c1.
What is the InChIKey of (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone?
The InChIKey is GLEUQUJDFNEOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NOS/c1-15-8-6-11-18(14-15)20(23)19-12-7-13-22-21(19)24-16(2)17-9-4-3-5-10-17/h3-14,16H,1-2H3.
What are the key properties of (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone?
(3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone has a molecular weight of 333.46 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[2-(1-phenylethylsulfanyl)-3-pyridinyl]methanone is sourced from PubChem (CID 101472808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).