N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide

C21H22N4O2S — CID 123556191

IUPACN-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cccc(NS(C)=O)c3)c2c1
InChIInChI=1S/C21H22N4O2S/c1-23-12-16(11-22)14-7-8-18-19(10-14)20(13-25(2)21(18)26)15-5-4-6-17(9-15)24-28(3)27/h4-13,16,22,24H,1-3H3/b22-11+,23-12+
InChIKeyMHXISHBTWLTCAA-LCHFAGMQSA-N
MW394.50 g/mol
LogP3.34
Rot. Bonds6

About N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide

N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (PubChem CID 123556191) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
PubChem CID123556191
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cccc(NS(C)=O)c3)c2c1
InChIInChI=1S/C21H22N4O2S/c1-23-12-16(11-22)14-7-8-18-19(10-14)20(13-25(2)21(18)26)15-5-4-6-17(9-15)24-28(3)27/h4-13,16,22,24H,1-3H3/b22-11+,23-12+
InChIKeyMHXISHBTWLTCAA-LCHFAGMQSA-N
XLogP3.34
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The IUPAC name of N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (CID 123556191) is N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide is [H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cccc(NS(C)=O)c3)c2c1.
What is the InChIKey of N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The InChIKey is MHXISHBTWLTCAA-LCHFAGMQSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-23-12-16(11-22)14-7-8-18-19(10-14)20(13-25(2)21(18)26)15-5-4-6-17(9-15)24-28(3)27/h4-13,16,22,24H,1-3H3/b22-11+,23-12+.
What are the key properties of N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide has a molecular weight of 394.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide is sourced from PubChem (CID 123556191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).