2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole

C20H12N2OS — CID 122220784

IUPAC2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole
SMILESc1ccc2ncc(-c3ccc(-c4nc5ccccc5o4)s3)cc2c1
InChIInChI=1S/C20H12N2OS/c1-2-6-15-13(5-1)11-14(12-21-15)18-9-10-19(24-18)20-22-16-7-3-4-8-17(16)23-20/h1-12H
InChIKeyVGCRPVKBTDTLBP-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.77
Rot. Bonds2

About 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole

2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole (PubChem CID 122220784) has the molecular formula C20H12N2OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole
PubChem CID122220784
Molecular FormulaC20H12N2OS
Molecular Weight328.40 g/mol
Exact Mass328.07
IUPAC Name2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole
SMILESc1ccc2ncc(-c3ccc(-c4nc5ccccc5o4)s3)cc2c1
InChIInChI=1S/C20H12N2OS/c1-2-6-15-13(5-1)11-14(12-21-15)18-9-10-19(24-18)20-22-16-7-3-4-8-17(16)23-20/h1-12H
InChIKeyVGCRPVKBTDTLBP-UHFFFAOYSA-N
XLogP5.77
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole (CID 122220784) is 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole is c1ccc2ncc(-c3ccc(-c4nc5ccccc5o4)s3)cc2c1.
What is the InChIKey of 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole?
The InChIKey is VGCRPVKBTDTLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2OS/c1-2-6-15-13(5-1)11-14(12-21-15)18-9-10-19(24-18)20-22-16-7-3-4-8-17(16)23-20/h1-12H.
What are the key properties of 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole?
2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole has a molecular weight of 328.40 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 122220784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).