N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide

C20H17F2N3O2S — CID 8721470

IUPACN-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2ccnc(SCC(=O)Nc3ccc(F)cc3F)c2=O)cc1C
InChIInChI=1S/C20H17F2N3O2S/c1-12-3-5-15(9-13(12)2)25-8-7-23-19(20(25)27)28-11-18(26)24-17-6-4-14(21)10-16(17)22/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyTUPXTIOAVFALOQ-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.86
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide

N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (PubChem CID 8721470) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
PubChem CID8721470
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2ccnc(SCC(=O)Nc3ccc(F)cc3F)c2=O)cc1C
InChIInChI=1S/C20H17F2N3O2S/c1-12-3-5-15(9-13(12)2)25-8-7-23-19(20(25)27)28-11-18(26)24-17-6-4-14(21)10-16(17)22/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyTUPXTIOAVFALOQ-UHFFFAOYSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (CID 8721470) is N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is Cc1ccc(-n2ccnc(SCC(=O)Nc3ccc(F)cc3F)c2=O)cc1C.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The InChIKey is TUPXTIOAVFALOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-12-3-5-15(9-13(12)2)25-8-7-23-19(20(25)27)28-11-18(26)24-17-6-4-14(21)10-16(17)22/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide has a molecular weight of 401.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 8721470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).