7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole

C14H11BrN2OS — CID 81496252

IUPAC7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole
SMILESBrc1cccc2nc(C3NCCc4sccc43)oc12
InChIInChI=1S/C14H11BrN2OS/c15-9-2-1-3-10-13(9)18-14(17-10)12-8-5-7-19-11(8)4-6-16-12/h1-3,5,7,12,16H,4,6H2
InChIKeyJTPUHKQIYZVIIE-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.89
Rot. Bonds1

About 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole

7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole (PubChem CID 81496252) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole
PubChem CID81496252
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole
SMILESBrc1cccc2nc(C3NCCc4sccc43)oc12
InChIInChI=1S/C14H11BrN2OS/c15-9-2-1-3-10-13(9)18-14(17-10)12-8-5-7-19-11(8)4-6-16-12/h1-3,5,7,12,16H,4,6H2
InChIKeyJTPUHKQIYZVIIE-UHFFFAOYSA-N
XLogP3.89
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole (CID 81496252) is 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole is Brc1cccc2nc(C3NCCc4sccc43)oc12.
What is the InChIKey of 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole?
The InChIKey is JTPUHKQIYZVIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-9-2-1-3-10-13(9)18-14(17-10)12-8-5-7-19-11(8)4-6-16-12/h1-3,5,7,12,16H,4,6H2.
What are the key properties of 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole?
7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole has a molecular weight of 335.23 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 81496252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).