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

C21H19N3O5S — CID 18579404

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c1
InChIInChI=1S/C21H19N3O5S/c1-27-16-4-2-3-14(11-16)23-19(25)13-30-20-21(26)24(8-7-22-20)15-5-6-17-18(12-15)29-10-9-28-17/h2-8,11-12H,9-10,13H2,1H3,(H,23,25)
InChIKeyQKLMRHFZRDLKGF-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.74
Rot. Bonds6

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 18579404) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
PubChem CID18579404
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c1
InChIInChI=1S/C21H19N3O5S/c1-27-16-4-2-3-14(11-16)23-19(25)13-30-20-21(26)24(8-7-22-20)15-5-6-17-18(12-15)29-10-9-28-17/h2-8,11-12H,9-10,13H2,1H3,(H,23,25)
InChIKeyQKLMRHFZRDLKGF-UHFFFAOYSA-N
XLogP2.74
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.74
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-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (CID 18579404) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The InChIKey is QKLMRHFZRDLKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-27-16-4-2-3-14(11-16)23-19(25)13-30-20-21(26)24(8-7-22-20)15-5-6-17-18(12-15)29-10-9-28-17/h2-8,11-12H,9-10,13H2,1H3,(H,23,25).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 425.47 g/mol, XLogP of 2.74, 6 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 18579404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).