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

C20H17ClFN3O2S — CID 18579464

IUPAC2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(Cl)c3)c2=O)cc1F
InChIInChI=1S/C20H17ClFN3O2S/c1-12-4-6-15(10-16(12)21)25-8-7-23-19(20(25)27)28-11-18(26)24-14-5-3-13(2)17(22)9-14/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyULHJKMPYQKPIFU-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.37
Rot. Bonds5

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

2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 18579464) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID18579464
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC Name2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(Cl)c3)c2=O)cc1F
InChIInChI=1S/C20H17ClFN3O2S/c1-12-4-6-15(10-16(12)21)25-8-7-23-19(20(25)27)28-11-18(26)24-14-5-3-13(2)17(22)9-14/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyULHJKMPYQKPIFU-UHFFFAOYSA-N
XLogP4.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.37
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-(3,4-dimethylphenyl)acetamide
CID 7386529
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941933
2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 18579432
N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 18591385
N-(3,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941833
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
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 18579450
2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 7386681
N-cyclopentyl-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 18579474
N-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 16824601
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 18579443

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (CID 18579464) is 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nccn(-c3ccc(C)c(Cl)c3)c2=O)cc1F.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is ULHJKMPYQKPIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c1-12-4-6-15(10-16(12)21)25-8-7-23-19(20(25)27)28-11-18(26)24-14-5-3-13(2)17(22)9-14/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 417.89 g/mol, XLogP of 4.37, 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-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 18579464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).