6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole

C17H13NOS — CID 145119017

IUPAC6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole
SMILESc1ccc2sc(CCc3ccc4cnoc4c3)cc2c1
InChIInChI=1S/C17H13NOS/c1-2-4-17-13(3-1)10-15(20-17)8-6-12-5-7-14-11-18-19-16(14)9-12/h1-5,7,9-11H,6,8H2
InChIKeyHFAUFXYTWFNFHW-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.83
Rot. Bonds3

About 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole

6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole (PubChem CID 145119017) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole
PubChem CID145119017
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Name6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole
SMILESc1ccc2sc(CCc3ccc4cnoc4c3)cc2c1
InChIInChI=1S/C17H13NOS/c1-2-4-17-13(3-1)10-15(20-17)8-6-12-5-7-14-11-18-19-16(14)9-12/h1-5,7,9-11H,6,8H2
InChIKeyHFAUFXYTWFNFHW-UHFFFAOYSA-N
XLogP4.83
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole?
The IUPAC name of 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole (CID 145119017) is 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole.
What is the SMILES notation for 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole?
The canonical SMILES for 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole is c1ccc2sc(CCc3ccc4cnoc4c3)cc2c1.
What is the InChIKey of 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole?
The InChIKey is HFAUFXYTWFNFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS/c1-2-4-17-13(3-1)10-15(20-17)8-6-12-5-7-14-11-18-19-16(14)9-12/h1-5,7,9-11H,6,8H2.
What are the key properties of 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole?
6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole has a molecular weight of 279.36 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-benzothiophen-2-yl)ethyl]-1,2-benzoxazole is sourced from PubChem (CID 145119017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).