5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole

C18H14N2O3S — CID 25212336

IUPAC5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3cc4ccccc4cn3)nc2c1
InChIInChI=1S/C18H14N2O3S/c1-2-24(21,22)14-7-8-17-15(10-14)20-18(23-17)16-9-12-5-3-4-6-13(12)11-19-16/h3-11H,2H2,1H3
InChIKeyOIJWRIQPXFKPKE-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.84
Rot. Bonds3

About 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole

5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole (PubChem CID 25212336) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole
PubChem CID25212336
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3cc4ccccc4cn3)nc2c1
InChIInChI=1S/C18H14N2O3S/c1-2-24(21,22)14-7-8-17-15(10-14)20-18(23-17)16-9-12-5-3-4-6-13(12)11-19-16/h3-11H,2H2,1H3
InChIKeyOIJWRIQPXFKPKE-UHFFFAOYSA-N
XLogP3.84
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Ethylsulfonyl)-2-(2-naphthalenyl)benzoxazole
CID 25109292
Oxazosulfyl
CID 90258515
2-(2,3-dihydro-1H-inden-5-yl)-5-ethylsulfonyl-1,3-benzoxazole
CID 25211317
5-Ethylsulfonyl-2-quinolin-6-yl-1,3-benzoxazole
CID 25212337
2-[2-(4-Methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
2-(4-Ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 24970856
5-Ethylsulfonyl-2-(4-methylphenyl)-1,3-benzoxazole
CID 24970901
5-Ethylsulphonyl-2-phenyl-benzoxazole
CID 25187224
5-Ethylsulfonyl-2-(naphthalen-2-ylmethyl)-1,3-benzoxazole
CID 25211037
5-ethylsulfonyl-2-[(E)-2-phenylethenyl]-1,3-benzoxazole
CID 25211223
5-Ethylsulfonyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-benzoxazole
CID 25211224
5-Ethylsulfonyl-2-(3-phenoxyphenyl)-1,3-benzoxazole
CID 25211939

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole (CID 25212336) is 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3cc4ccccc4cn3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole?
The InChIKey is OIJWRIQPXFKPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-2-24(21,22)14-7-8-17-15(10-14)20-18(23-17)16-9-12-5-3-4-6-13(12)11-19-16/h3-11H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole?
5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole has a molecular weight of 338.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole is sourced from PubChem (CID 25212336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).