1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol

C14H11BrN2OS — CID 106539130

IUPAC1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol
SMILESOc1ccc2ccnc(NCc3sccc3Br)c2c1
InChIInChI=1S/C14H11BrN2OS/c15-12-4-6-19-13(12)8-17-14-11-7-10(18)2-1-9(11)3-5-16-14/h1-7,18H,8H2,(H,16,17)
InChIKeyHJGJXJAHFAQTBC-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.38
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol

1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol (PubChem CID 106539130) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol
PubChem CID106539130
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol
SMILESOc1ccc2ccnc(NCc3sccc3Br)c2c1
InChIInChI=1S/C14H11BrN2OS/c15-12-4-6-19-13(12)8-17-14-11-7-10(18)2-1-9(11)3-5-16-14/h1-7,18H,8H2,(H,16,17)
InChIKeyHJGJXJAHFAQTBC-UHFFFAOYSA-N
XLogP4.38
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-pyrazol-4-ylmethylamino)isoquinolin-7-ol
CID 106537754
7-methoxy-N-[(3-methylthiophen-2-yl)methyl]isoquinolin-1-amine
CID 106539104
1-[[1-(aminomethyl)cyclopropyl]methylamino]isoquinolin-7-ol
CID 106543493
1-[(2-methoxy-3-pyridinyl)methylamino]isoquinolin-7-ol
CID 106537672
ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate
CID 106537658
1-(2,2-dimethylhydrazinyl)isoquinolin-7-ol
CID 106539287
2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol
CID 106538911
N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide
CID 106537595
1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol
CID 106538999
1-(5-methylhexylamino)isoquinolin-7-ol
CID 106539204
1-[2-(azepan-1-yl)ethylamino]isoquinolin-7-ol
CID 106537916
1-[(2-hydroxy-2,4-dimethylpentyl)amino]isoquinolin-7-ol
CID 106539005

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol (CID 106539130) is 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol is Oc1ccc2ccnc(NCc3sccc3Br)c2c1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol?
The InChIKey is HJGJXJAHFAQTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-12-4-6-19-13(12)8-17-14-11-7-10(18)2-1-9(11)3-5-16-14/h1-7,18H,8H2,(H,16,17).
What are the key properties of 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol?
1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol has a molecular weight of 335.23 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methylamino]isoquinolin-7-ol is sourced from PubChem (CID 106539130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).