1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one

C24H25N3O3S — CID 19840297

IUPAC1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(CS(=O)c3nc4ccccc4n3CC(=O)C(C)(C)C)nccc2c1
InChIInChI=1S/C24H25N3O3S/c1-24(2,3)22(28)14-27-21-8-6-5-7-19(21)26-23(27)31(29)15-20-18-10-9-17(30-4)13-16(18)11-12-25-20/h5-13H,14-15H2,1-4H3
InChIKeyBEXOPMTVGRPLMK-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.52
Rot. Bonds6

About 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one

1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 19840297) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID19840297
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(CS(=O)c3nc4ccccc4n3CC(=O)C(C)(C)C)nccc2c1
InChIInChI=1S/C24H25N3O3S/c1-24(2,3)22(28)14-27-21-8-6-5-7-19(21)26-23(27)31(29)15-20-18-10-9-17(30-4)13-16(18)11-12-25-20/h5-13H,14-15H2,1-4H3
InChIKeyBEXOPMTVGRPLMK-UHFFFAOYSA-N
XLogP4.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one (CID 19840297) is 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(CS(=O)c3nc4ccccc4n3CC(=O)C(C)(C)C)nccc2c1.
What is the InChIKey of 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is BEXOPMTVGRPLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-24(2,3)22(28)14-27-21-8-6-5-7-19(21)26-23(27)31(29)15-20-18-10-9-17(30-4)13-16(18)11-12-25-20/h5-13H,14-15H2,1-4H3.
What are the key properties of 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one?
1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 435.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-methoxyisoquinolin-1-yl)methylsulfinyl]benzimidazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 19840297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).