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

C27H33N3O6S2 — CID 58803140

IUPAC1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCOc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C27H33N3O6S2/c1-16-13-28-21(17(2)24(16)36-6)14-37(32)25-29-20-12-19(35-5)7-8-22(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
InChIKeyLOVMHHMMURDXAC-LPJSOZKJSA-N
MW559.71 g/mol
LogP3.95
Rot. Bonds8

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

1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 58803140) has the molecular formula C27H33N3O6S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID58803140
Molecular FormulaC27H33N3O6S2
Molecular Weight559.71 g/mol
Exact Mass559.18
IUPAC Name1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCOc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C27H33N3O6S2/c1-16-13-28-21(17(2)24(16)36-6)14-37(32)25-29-20-12-19(35-5)7-8-22(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
InChIKeyLOVMHHMMURDXAC-LPJSOZKJSA-N
XLogP3.95
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methoxy-2-[(S)-(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 1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 58803140) is 1-[[5-methoxy-2-[(S)-(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 1-[[5-methoxy-2-[(S)-(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 1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is COc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is LOVMHHMMURDXAC-LPJSOZKJSA-N. The full InChI is InChI=1S/C27H33N3O6S2/c1-16-13-28-21(17(2)24(16)36-6)14-37(32)25-29-20-12-19(35-5)7-8-22(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 1-[[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[5-methoxy-2-[(S)-(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 1-[[5-methoxy-2-[(S)-(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 58803140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).