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

C21H20FN3O2S — CID 7386548

IUPAC2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCc1ccc(-n2ccnc(SCC(=O)NCCc3ccccc3)c2=O)cc1F
InChIInChI=1S/C21H20FN3O2S/c1-15-7-8-17(13-18(15)22)25-12-11-24-20(21(25)27)28-14-19(26)23-10-9-16-5-3-2-4-6-16/h2-8,11-13H,9-10,14H2,1H3,(H,23,26)
InChIKeyGEINQJDCCGJFPB-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.13
Rot. Bonds7

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

2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 7386548) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID7386548
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCc1ccc(-n2ccnc(SCC(=O)NCCc3ccccc3)c2=O)cc1F
InChIInChI=1S/C21H20FN3O2S/c1-15-7-8-17(13-18(15)22)25-12-11-24-20(21(25)27)28-14-19(26)23-10-9-16-5-3-2-4-6-16/h2-8,11-13H,9-10,14H2,1H3,(H,23,26)
InChIKeyGEINQJDCCGJFPB-UHFFFAOYSA-N
XLogP3.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 7386548) is 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is Cc1ccc(-n2ccnc(SCC(=O)NCCc3ccccc3)c2=O)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is GEINQJDCCGJFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-15-7-8-17(13-18(15)22)25-12-11-24-20(21(25)27)28-14-19(26)23-10-9-16-5-3-2-4-6-16/h2-8,11-13H,9-10,14H2,1H3,(H,23,26).
What are the key properties of 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 7386548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).