5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine

C16H15BrN2S — CID 106538906

IUPAC5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine
SMILESCc1cc(CNc2nccc3c(Br)cccc23)sc1C
InChIInChI=1S/C16H15BrN2S/c1-10-8-12(20-11(10)2)9-19-16-14-4-3-5-15(17)13(14)6-7-18-16/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyITBPWNFZWCTWOK-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.29
Rot. Bonds3

About 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine

5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine (PubChem CID 106538906) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine
PubChem CID106538906
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine
SMILESCc1cc(CNc2nccc3c(Br)cccc23)sc1C
InChIInChI=1S/C16H15BrN2S/c1-10-8-12(20-11(10)2)9-19-16-14-4-3-5-15(17)13(14)6-7-18-16/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyITBPWNFZWCTWOK-UHFFFAOYSA-N
XLogP5.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine (CID 106538906) is 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine is Cc1cc(CNc2nccc3c(Br)cccc23)sc1C.
What is the InChIKey of 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine?
The InChIKey is ITBPWNFZWCTWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c1-10-8-12(20-11(10)2)9-19-16-14-4-3-5-15(17)13(14)6-7-18-16/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine?
5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine has a molecular weight of 347.28 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 106538906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).