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

C22H21N3O4S — CID 18579405

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIInChI=1S/C22H21N3O4S/c1-2-15-3-5-16(6-4-15)24-20(26)14-30-21-22(27)25(10-9-23-21)17-7-8-18-19(13-17)29-12-11-28-18/h3-10,13H,2,11-12,14H2,1H3,(H,24,26)
InChIKeyQHYMXENZUKXBPW-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.30
Rot. Bonds6

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide (PubChem CID 18579405) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
PubChem CID18579405
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIInChI=1S/C22H21N3O4S/c1-2-15-3-5-16(6-4-15)24-20(26)14-30-21-22(27)25(10-9-23-21)17-7-8-18-19(13-17)29-12-11-28-18/h3-10,13H,2,11-12,14H2,1H3,(H,24,26)
InChIKeyQHYMXENZUKXBPW-UHFFFAOYSA-N
XLogP3.30
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-ethylphenyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide (CID 18579405) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide is CCc1ccc(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-ethylphenyl)acetamide?
The InChIKey is QHYMXENZUKXBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-15-3-5-16(6-4-15)24-20(26)14-30-21-22(27)25(10-9-23-21)17-7-8-18-19(13-17)29-12-11-28-18/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-ethylphenyl)acetamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide has a molecular weight of 423.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethylphenyl)acetamide is sourced from PubChem (CID 18579405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).