2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole

C17H13NO3S2 — CID 53238600

IUPAC2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4sccc4c3)nc2c1
InChIInChI=1S/C17H13NO3S2/c1-2-23(19,20)13-4-5-15-14(10-13)18-17(21-15)12-3-6-16-11(9-12)7-8-22-16/h3-10H,2H2,1H3
InChIKeyOENXDDOXTKSKQQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.50
Rot. Bonds3

About 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole

2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 53238600) has the molecular formula C17H13NO3S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID53238600
Molecular FormulaC17H13NO3S2
Molecular Weight343.43 g/mol
Exact Mass343.03
IUPAC Name2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4sccc4c3)nc2c1
InChIInChI=1S/C17H13NO3S2/c1-2-23(19,20)13-4-5-15-14(10-13)18-17(21-15)12-3-6-16-11(9-12)7-8-22-16/h3-10H,2H2,1H3
InChIKeyOENXDDOXTKSKQQ-UHFFFAOYSA-N
XLogP4.50
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole (CID 53238600) is 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3ccc4sccc4c3)nc2c1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is OENXDDOXTKSKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S2/c1-2-23(19,20)13-4-5-15-14(10-13)18-17(21-15)12-3-6-16-11(9-12)7-8-22-16/h3-10H,2H2,1H3.
What are the key properties of 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole?
2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 343.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 53238600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).