3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one

C14H16N2O3S — CID 81039820

IUPAC3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1CC1CCCS1(=O)=O
InChIInChI=1S/C14H16N2O3S/c15-13-8-10-4-1-2-6-12(10)14(17)16(13)9-11-5-3-7-20(11,18)19/h1-2,4,6,8,11H,3,5,7,9,15H2
InChIKeyORSPOMGDSABSEE-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.16
Rot. Bonds2

About 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one

3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one (PubChem CID 81039820) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one
PubChem CID81039820
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1CC1CCCS1(=O)=O
InChIInChI=1S/C14H16N2O3S/c15-13-8-10-4-1-2-6-12(10)14(17)16(13)9-11-5-3-7-20(11,18)19/h1-2,4,6,8,11H,3,5,7,9,15H2
InChIKeyORSPOMGDSABSEE-UHFFFAOYSA-N
XLogP1.16
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one?
The IUPAC name of 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one (CID 81039820) is 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one?
The canonical SMILES for 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one is Nc1cc2ccccc2c(=O)n1CC1CCCS1(=O)=O.
What is the InChIKey of 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one?
The InChIKey is ORSPOMGDSABSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-13-8-10-4-1-2-6-12(10)14(17)16(13)9-11-5-3-7-20(11,18)19/h1-2,4,6,8,11H,3,5,7,9,15H2.
What are the key properties of 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one?
3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one has a molecular weight of 292.36 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one is sourced from PubChem (CID 81039820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).