3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine

C18H18BrN5S — CID 158930150

IUPAC3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1nc2cc(C3=NN=NC3)ccc2c2sc(Br)cc12
InChIInChI=1S/C18H18BrN5S/c1-24(2)7-3-4-14-13-9-17(19)25-18(13)12-6-5-11(8-15(12)21-14)16-10-20-23-22-16/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyJIYJFDGWDHDUAT-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.88
Rot. Bonds5

About 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine

3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine (PubChem CID 158930150) has the molecular formula C18H18BrN5S and a molecular weight of 416.35 g/mol. Its IUPAC name is 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine
PubChem CID158930150
Molecular FormulaC18H18BrN5S
Molecular Weight416.35 g/mol
Exact Mass415.05
IUPAC Name3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1nc2cc(C3=NN=NC3)ccc2c2sc(Br)cc12
InChIInChI=1S/C18H18BrN5S/c1-24(2)7-3-4-14-13-9-17(19)25-18(13)12-6-5-11(8-15(12)21-14)16-10-20-23-22-16/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyJIYJFDGWDHDUAT-UHFFFAOYSA-N
XLogP4.88
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine (CID 158930150) is 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1nc2cc(C3=NN=NC3)ccc2c2sc(Br)cc12.
What is the InChIKey of 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is JIYJFDGWDHDUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5S/c1-24(2)7-3-4-14-13-9-17(19)25-18(13)12-6-5-11(8-15(12)21-14)16-10-20-23-22-16/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine?
3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 416.35 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 158930150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).