2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

C20H17ClFN3O3S — CID 18579419

IUPAC2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nccn(-c3ccc(F)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C20H17ClFN3O3S/c1-2-28-15-6-3-13(4-7-15)24-18(26)12-29-19-20(27)25(10-9-23-19)14-5-8-17(22)16(21)11-14/h3-11H,2,12H2,1H3,(H,24,26)
InChIKeyXGEHKMXDPVZKJC-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 18579419) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID18579419
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nccn(-c3ccc(F)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C20H17ClFN3O3S/c1-2-28-15-6-3-13(4-7-15)24-18(26)12-29-19-20(27)25(10-9-23-19)14-5-8-17(22)16(21)11-14/h3-11H,2,12H2,1H3,(H,24,26)
InChIKeyXGEHKMXDPVZKJC-UHFFFAOYSA-N
XLogP4.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941933
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 18579450
N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 18591385
2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 18579425
2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 18579464
N-(3,5-dimethoxyphenyl)-2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 18579515
2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7386620
2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16824551
2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 7386529
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 18579443
2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16824594

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 18579419) is 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nccn(-c3ccc(F)c(Cl)c3)c2=O)cc1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is XGEHKMXDPVZKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-2-28-15-6-3-13(4-7-15)24-18(26)12-29-19-20(27)25(10-9-23-19)14-5-8-17(22)16(21)11-14/h3-11H,2,12H2,1H3,(H,24,26).
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 433.89 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 18579419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).