(1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C27H33N3O6S2 — CID 91523135

About (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 91523135) has the molecular formula C27H33N3O6S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• PubChem CID: 91523135
• Molecular Formula: C27H33N3O6S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.18
• IUPAC Name: (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• SMILES: COc1ccc2nc([S@](=O)Cc3ncc(C)c(OC)c3C)n(S(=O)(=O)C[C@]34CC[C@@H](CC3=O)C4(C)C)c2c1
• InChI: InChI=1S/C27H33N3O6S2/c1-16-13-28-21(17(2)24(16)36-6)14-37(32)25-29-20-8-7-19(35-5)12-22(20)30(25)38(33,34)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+,37+/m0/s1
• InChIKey: VRTXIGUKJCKBHL-AWCYYGKKSA-N
• XLogP: 3.95
• TPSA: 117.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The IUPAC name of (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 91523135) is (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The canonical SMILES for (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is COc1ccc2nc([S@](=O)Cc3ncc(C)c(OC)c3C)n(S(=O)(=O)C[C@]34CC[C@@H](CC3=O)C4(C)C)c2c1.

What is the InChIKey of (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The InChIKey is VRTXIGUKJCKBHL-AWCYYGKKSA-N. The full InChI is InChI=1S/C27H33N3O6S2/c1-16-13-28-21(17(2)24(16)36-6)14-37(32)25-29-20-8-7-19(35-5)12-22(20)30(25)38(33,34)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+,37+/m0/s1.

What are the key properties of (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

(1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 559.71 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-1-[[6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 91523135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).