2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone

C22H20N2O2S2 — CID 1374630

IUPAC2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C22H20N2O2S2/c1-15-8-10-18(11-9-15)19(25)13-27-21-12-16(2)23-22(24-21)28-14-20(26)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyHXKOFSQRFWLEIQ-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.04
Rot. Bonds8

About 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone

2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone (PubChem CID 1374630) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
PubChem CID1374630
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C22H20N2O2S2/c1-15-8-10-18(11-9-15)19(25)13-27-21-12-16(2)23-22(24-21)28-14-20(26)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyHXKOFSQRFWLEIQ-UHFFFAOYSA-N
XLogP5.04
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone (CID 1374630) is 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1.
What is the InChIKey of 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone?
The InChIKey is HXKOFSQRFWLEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-15-8-10-18(11-9-15)19(25)13-27-21-12-16(2)23-22(24-21)28-14-20(26)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone?
2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone has a molecular weight of 408.55 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 1374630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).