(1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C27H33N3O5S2 — CID 11699546

About (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 11699546) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• PubChem CID: 11699546
• Molecular Formula: C27H33N3O5S2
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.19
• IUPAC Name: (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• SMILES: COc1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2S(=O)(=O)C[C@]12CCC(CC1=O)C2(C)C
• InChI: InChI=1S/C27H33N3O5S2/c1-16-13-28-21(17(2)24(16)35-6)14-36-25-29-20-12-19(34-5)7-8-22(20)30(25)37(32,33)15-27-10-9-18(11-23(27)31)26(27,3)4/h7-8,12-13,18H,9-11,14-15H2,1-6H3/t18?,27-/m1/s1
• InChIKey: AQUUUBKCHDZVQL-MKAWVKDUSA-N
• XLogP: 4.93
• TPSA: 100.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The IUPAC name of (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 11699546) is (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The canonical SMILES for (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is COc1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2S(=O)(=O)C[C@]12CCC(CC1=O)C2(C)C.

What is the InChIKey of (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The InChIKey is AQUUUBKCHDZVQL-MKAWVKDUSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-16-13-28-21(17(2)24(16)35-6)14-36-25-29-20-12-19(34-5)7-8-22(20)30(25)37(32,33)15-27-10-9-18(11-23(27)31)26(27,3)4/h7-8,12-13,18H,9-11,14-15H2,1-6H3/t18?,27-/m1/s1.

What are the key properties of (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

(1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 543.71 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11699546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).