2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C13H12BrNOS — CID 118678859

IUPAC2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESBrc1csc(C2CNCc3ccccc3O2)c1
InChIInChI=1S/C13H12BrNOS/c14-10-5-13(17-8-10)12-7-15-6-9-3-1-2-4-11(9)16-12/h1-5,8,12,15H,6-7H2
InChIKeyGAZMIJJIXJWEKP-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.73
Rot. Bonds1

About 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 118678859) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID118678859
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESBrc1csc(C2CNCc3ccccc3O2)c1
InChIInChI=1S/C13H12BrNOS/c14-10-5-13(17-8-10)12-7-15-6-9-3-1-2-4-11(9)16-12/h1-5,8,12,15H,6-7H2
InChIKeyGAZMIJJIXJWEKP-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 118678859) is 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is Brc1csc(C2CNCc3ccccc3O2)c1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is GAZMIJJIXJWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c14-10-5-13(17-8-10)12-7-15-6-9-3-1-2-4-11(9)16-12/h1-5,8,12,15H,6-7H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 310.22 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 118678859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).