5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H23N3O5S — CID 171590069

IUPAC5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc2c(cc1N1CC(=O)NS1(=O)=O)CN(CCC(C)C)C(=O)C2
InChIInChI=1S/C17H23N3O5S/c1-11(2)4-5-19-9-13-6-14(20-10-16(21)18-26(20,23)24)15(25-3)7-12(13)8-17(19)22/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyYWGHGAIQOUAVID-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.81
Rot. Bonds5

About 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171590069) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171590069
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc2c(cc1N1CC(=O)NS1(=O)=O)CN(CCC(C)C)C(=O)C2
InChIInChI=1S/C17H23N3O5S/c1-11(2)4-5-19-9-13-6-14(20-10-16(21)18-26(20,23)24)15(25-3)7-12(13)8-17(19)22/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyYWGHGAIQOUAVID-UHFFFAOYSA-N
XLogP0.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171590069) is 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1cc2c(cc1N1CC(=O)NS1(=O)=O)CN(CCC(C)C)C(=O)C2.
What is the InChIKey of 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YWGHGAIQOUAVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11(2)4-5-19-9-13-6-14(20-10-16(21)18-26(20,23)24)15(25-3)7-12(13)8-17(19)22/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21).
What are the key properties of 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 381.45 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171590069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).