N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide

C20H22N2O3S2 — CID 143741270

IUPACN-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide
SMILESCOc1cc2cc(-c3cccc(N(SC)S(C)=O)c3)nc(C)c2cc1OC
InChIInChI=1S/C20H22N2O3S2/c1-13-17-12-20(25-3)19(24-2)11-15(17)10-18(21-13)14-7-6-8-16(9-14)22(26-4)27(5)23/h6-12H,1-5H3
InChIKeySWHRDTPRUFYSPD-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.61
Rot. Bonds6

About N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide

N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide (PubChem CID 143741270) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide
PubChem CID143741270
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC NameN-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide
SMILESCOc1cc2cc(-c3cccc(N(SC)S(C)=O)c3)nc(C)c2cc1OC
InChIInChI=1S/C20H22N2O3S2/c1-13-17-12-20(25-3)19(24-2)11-15(17)10-18(21-13)14-7-6-8-16(9-14)22(26-4)27(5)23/h6-12H,1-5H3
InChIKeySWHRDTPRUFYSPD-UHFFFAOYSA-N
XLogP4.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide?
The IUPAC name of N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide (CID 143741270) is N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide.
What is the SMILES notation for N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide?
The canonical SMILES for N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide is COc1cc2cc(-c3cccc(N(SC)S(C)=O)c3)nc(C)c2cc1OC.
What is the InChIKey of N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide?
The InChIKey is SWHRDTPRUFYSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-13-17-12-20(25-3)19(24-2)11-15(17)10-18(21-13)14-7-6-8-16(9-14)22(26-4)27(5)23/h6-12H,1-5H3.
What are the key properties of N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide?
N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide has a molecular weight of 402.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide is sourced from PubChem (CID 143741270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).