2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide

C21H20ClN3O2S — CID 7386529

IUPAC2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(Cl)c3)c2=O)cc1C
InChIInChI=1S/C21H20ClN3O2S/c1-13-4-6-16(10-15(13)3)24-19(26)12-28-20-21(27)25(9-8-23-20)17-7-5-14(2)18(22)11-17/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyZWDFYFFZZGJGAO-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.54
Rot. Bonds5

About 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide

2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (PubChem CID 7386529) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
PubChem CID7386529
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(Cl)c3)c2=O)cc1C
InChIInChI=1S/C21H20ClN3O2S/c1-13-4-6-16(10-15(13)3)24-19(26)12-28-20-21(27)25(9-8-23-20)17-7-5-14(2)18(22)11-17/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyZWDFYFFZZGJGAO-UHFFFAOYSA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 18579464
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941933
N-(3,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941833
N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 50790472
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 18579450
2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 18579432
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 18579443
N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 18591385
N-(3-chlorophenyl)-2-[4-(3-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 8721442
2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20941951
2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 18579419
2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 18579429

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (CID 7386529) is 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(Cl)c3)c2=O)cc1C.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is ZWDFYFFZZGJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-13-4-6-16(10-15(13)3)24-19(26)12-28-20-21(27)25(9-8-23-20)17-7-5-14(2)18(22)11-17/h4-11H,12H2,1-3H3,(H,24,26).
What are the key properties of 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 413.93 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 7386529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).