6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine

C13H13N3O2S — CID 106948205

IUPAC6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine
SMILESNc1c(NC2C=CS(=O)(=O)C2)ccc2cnccc12
InChIInChI=1S/C13H13N3O2S/c14-13-11-3-5-15-7-9(11)1-2-12(13)16-10-4-6-19(17,18)8-10/h1-7,10,16H,8,14H2
InChIKeyWCVKKGRARUZDID-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.54
Rot. Bonds2

About 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine

6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine (PubChem CID 106948205) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine
PubChem CID106948205
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine
SMILESNc1c(NC2C=CS(=O)(=O)C2)ccc2cnccc12
InChIInChI=1S/C13H13N3O2S/c14-13-11-3-5-15-7-9(11)1-2-12(13)16-10-4-6-19(17,18)8-10/h1-7,10,16H,8,14H2
InChIKeyWCVKKGRARUZDID-UHFFFAOYSA-N
XLogP1.54
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine with MolForge

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Related Compounds

3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine
CID 104777130
6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
CID 106947989
6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine
CID 106948032
6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine
CID 106947805
6-N-(1,2-dimethylpiperidin-4-yl)isoquinoline-5,6-diamine
CID 106948296
6-N-(2-cyclopropylpropyl)isoquinoline-5,6-diamine
CID 106948405
6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine
CID 106948100
6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948121
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
CID 106947814
6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106947584
6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(2,6-difluorophenyl)isoquinoline-5,6-diamine
CID 106947600

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine (CID 106948205) is 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine is Nc1c(NC2C=CS(=O)(=O)C2)ccc2cnccc12.
What is the InChIKey of 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine?
The InChIKey is WCVKKGRARUZDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-13-11-3-5-15-7-9(11)1-2-12(13)16-10-4-6-19(17,18)8-10/h1-7,10,16H,8,14H2.
What are the key properties of 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine?
6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine has a molecular weight of 275.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).