4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine

C13H14BrNOS — CID 117183219

IUPAC4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine
SMILESBrc1cccc2cc(CN3CCOCC3)sc12
InChIInChI=1S/C13H14BrNOS/c14-12-3-1-2-10-8-11(17-13(10)12)9-15-4-6-16-7-5-15/h1-3,8H,4-7,9H2
InChIKeyAATKUCIVFCXKRL-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.50
Rot. Bonds2

About 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine

4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine (PubChem CID 117183219) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine
PubChem CID117183219
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine
SMILESBrc1cccc2cc(CN3CCOCC3)sc12
InChIInChI=1S/C13H14BrNOS/c14-12-3-1-2-10-8-11(17-13(10)12)9-15-4-6-16-7-5-15/h1-3,8H,4-7,9H2
InChIKeyAATKUCIVFCXKRL-UHFFFAOYSA-N
XLogP3.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine?
The IUPAC name of 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine (CID 117183219) is 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine.
What is the SMILES notation for 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine?
The canonical SMILES for 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine is Brc1cccc2cc(CN3CCOCC3)sc12.
What is the InChIKey of 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine?
The InChIKey is AATKUCIVFCXKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-12-3-1-2-10-8-11(17-13(10)12)9-15-4-6-16-7-5-15/h1-3,8H,4-7,9H2.
What are the key properties of 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine?
4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine has a molecular weight of 312.23 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine is sourced from PubChem (CID 117183219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).