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

C20H17N3O4S — CID 18579415

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)Nc1ccccc1
InChIInChI=1S/C20H17N3O4S/c24-18(22-14-4-2-1-3-5-14)13-28-19-20(25)23(9-8-21-19)15-6-7-16-17(12-15)27-11-10-26-16/h1-9,12H,10-11,13H2,(H,22,24)
InChIKeyHUOWMEMPUUVOQW-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.73
Rot. Bonds5

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 18579415) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID18579415
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)Nc1ccccc1
InChIInChI=1S/C20H17N3O4S/c24-18(22-14-4-2-1-3-5-14)13-28-19-20(25)23(9-8-21-19)15-6-7-16-17(12-15)27-11-10-26-16/h1-9,12H,10-11,13H2,(H,22,24)
InChIKeyHUOWMEMPUUVOQW-UHFFFAOYSA-N
XLogP2.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.73
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-phenylacetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide (CID 18579415) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide is O=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)Nc1ccccc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is HUOWMEMPUUVOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-18(22-14-4-2-1-3-5-14)13-28-19-20(25)23(9-8-21-19)15-6-7-16-17(12-15)27-11-10-26-16/h1-9,12H,10-11,13H2,(H,22,24).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopyrazin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 395.44 g/mol, XLogP of 2.73, 5 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-phenylacetamide is sourced from PubChem (CID 18579415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).