5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole

C17H13N3O3S — CID 25212338

IUPAC5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4nccnc4c3)nc2c1
InChIInChI=1S/C17H13N3O3S/c1-2-24(21,22)12-4-6-16-15(10-12)20-17(23-16)11-3-5-13-14(9-11)19-8-7-18-13/h3-10H,2H2,1H3
InChIKeyQDJHVYCDXRCKRN-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.23
Rot. Bonds3

About 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole

5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole (PubChem CID 25212338) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole
PubChem CID25212338
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4nccnc4c3)nc2c1
InChIInChI=1S/C17H13N3O3S/c1-2-24(21,22)12-4-6-16-15(10-12)20-17(23-16)11-3-5-13-14(9-11)19-8-7-18-13/h3-10H,2H2,1H3
InChIKeyQDJHVYCDXRCKRN-UHFFFAOYSA-N
XLogP3.23
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole (CID 25212338) is 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3ccc4nccnc4c3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole?
The InChIKey is QDJHVYCDXRCKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-2-24(21,22)12-4-6-16-15(10-12)20-17(23-16)11-3-5-13-14(9-11)19-8-7-18-13/h3-10H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole?
5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole has a molecular weight of 339.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole is sourced from PubChem (CID 25212338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).