1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol

C14H16N2O2S — CID 106539617

IUPAC1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol
SMILESO=S1CCC(Nc2nccc3ccc(O)cc23)CC1
InChIInChI=1S/C14H16N2O2S/c17-12-2-1-10-3-6-15-14(13(10)9-12)16-11-4-7-19(18)8-5-11/h1-3,6,9,11,17H,4-5,7-8H2,(H,15,16)
InChIKeyRHQYRWXSGJGLSU-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.26
Rot. Bonds2

About 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol

1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol (PubChem CID 106539617) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol
PubChem CID106539617
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol
SMILESO=S1CCC(Nc2nccc3ccc(O)cc23)CC1
InChIInChI=1S/C14H16N2O2S/c17-12-2-1-10-3-6-15-14(13(10)9-12)16-11-4-7-19(18)8-5-11/h1-3,6,9,11,17H,4-5,7-8H2,(H,15,16)
InChIKeyRHQYRWXSGJGLSU-UHFFFAOYSA-N
XLogP2.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(8-azabicyclo[3.2.1]octan-3-ylamino)isoquinolin-7-ol
CID 106540413
1-(thian-3-ylamino)isoquinolin-7-ol
CID 106539790
1-[[2-(hydroxymethyl)cyclohexyl]amino]isoquinolin-7-ol
CID 106362148
1-[[2-(aminomethyl)cyclopentyl]amino]isoquinolin-7-ol
CID 106540779
1-(1-cyclobutylethylamino)isoquinolin-7-ol
CID 106539803
N-(1-oxothian-4-yl)quinazolin-4-amine
CID 104576518
1-(2,2-dimethylhydrazinyl)isoquinolin-7-ol
CID 106539287
7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine
CID 167907426
1-[[2-(chloromethyl)cyclopentyl]methylamino]isoquinolin-7-ol
CID 106542785
7-methyl-N-piperidin-4-ylisoquinolin-1-amine
CID 82570879
2-[(7-hydroxyisoquinolin-1-yl)amino]propane-1,3-diol
CID 106538911
1-[(2-chlorocyclopentyl)methylamino]isoquinolin-7-ol
CID 106542779

Frequently Asked Questions

What is the IUPAC name of 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol (CID 106539617) is 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol is O=S1CCC(Nc2nccc3ccc(O)cc23)CC1.
What is the InChIKey of 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol?
The InChIKey is RHQYRWXSGJGLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-12-2-1-10-3-6-15-14(13(10)9-12)16-11-4-7-19(18)8-5-11/h1-3,6,9,11,17H,4-5,7-8H2,(H,15,16).
What are the key properties of 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol?
1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol has a molecular weight of 276.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106539617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).