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

C21H20FN3O3S — CID 7386625

IUPAC2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCOc1ccc(-n2ccnc(SCC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1
InChIInChI=1S/C21H20FN3O3S/c1-3-28-17-8-6-16(7-9-17)25-11-10-23-20(21(25)27)29-13-19(26)24-15-5-4-14(2)18(22)12-15/h4-12H,3,13H2,1-2H3,(H,24,26)
InChIKeyINZFBMWBXNYBBO-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.81
Rot. Bonds7

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

2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 7386625) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID7386625
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCOc1ccc(-n2ccnc(SCC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1
InChIInChI=1S/C21H20FN3O3S/c1-3-28-17-8-6-16(7-9-17)25-11-10-23-20(21(25)27)29-13-19(26)24-15-5-4-14(2)18(22)12-15/h4-12H,3,13H2,1-2H3,(H,24,26)
InChIKeyINZFBMWBXNYBBO-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (CID 7386625) is 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is CCOc1ccc(-n2ccnc(SCC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is INZFBMWBXNYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-3-28-17-8-6-16(7-9-17)25-11-10-23-20(21(25)27)29-13-19(26)24-15-5-4-14(2)18(22)12-15/h4-12H,3,13H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 7386625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).