4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid

C14H13BrN2O2S — CID 106536465

IUPAC4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1nccc2c(Br)cccc12
InChIInChI=1S/C14H13BrN2O2S/c15-11-3-1-2-10-9(11)4-5-16-13(10)17-6-7-20-8-12(17)14(18)19/h1-5,12H,6-8H2,(H,18,19)
InChIKeyLCVNUUJCZJBNQC-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.00
Rot. Bonds2

About 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid

4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid (PubChem CID 106536465) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid
PubChem CID106536465
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1nccc2c(Br)cccc12
InChIInChI=1S/C14H13BrN2O2S/c15-11-3-1-2-10-9(11)4-5-16-13(10)17-6-7-20-8-12(17)14(18)19/h1-5,12H,6-8H2,(H,18,19)
InChIKeyLCVNUUJCZJBNQC-UHFFFAOYSA-N
XLogP3.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid (CID 106536465) is 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1c1nccc2c(Br)cccc12.
What is the InChIKey of 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid?
The InChIKey is LCVNUUJCZJBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-11-3-1-2-10-9(11)4-5-16-13(10)17-6-7-20-8-12(17)14(18)19/h1-5,12H,6-8H2,(H,18,19).
What are the key properties of 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid?
4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid has a molecular weight of 353.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 106536465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).