2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

C22H21N3O5S — CID 18579402

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIInChI=1S/C22H21N3O5S/c1-2-28-17-6-3-15(4-7-17)24-20(26)14-31-21-22(27)25(10-9-23-21)16-5-8-18-19(13-16)30-12-11-29-18/h3-10,13H,2,11-12,14H2,1H3,(H,24,26)
InChIKeyXJLMZUQKTJDVNW-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.13
Rot. Bonds7

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 18579402) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID18579402
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIInChI=1S/C22H21N3O5S/c1-2-28-17-6-3-15(4-7-17)24-20(26)14-31-21-22(27)25(10-9-23-21)16-5-8-18-19(13-16)30-12-11-29-18/h3-10,13H,2,11-12,14H2,1H3,(H,24,26)
InChIKeyXJLMZUQKTJDVNW-UHFFFAOYSA-N
XLogP3.13
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 18579402) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is XJLMZUQKTJDVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-2-28-17-6-3-15(4-7-17)24-20(26)14-31-21-22(27)25(10-9-23-21)16-5-8-18-19(13-16)30-12-11-29-18/h3-10,13H,2,11-12,14H2,1H3,(H,24,26).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 439.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 18579402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).