1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one

C21H24N4O5S — CID 90929542

IUPAC1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one
SMILESCOc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2C(=O)C(C)CN=O
InChIInChI=1S/C21H24N4O5S/c1-12-9-22-17(14(3)19(12)30-5)11-31(28)21-24-16-8-15(29-4)6-7-18(16)25(21)20(26)13(2)10-23-27/h6-9,13H,10-11H2,1-5H3
InChIKeyYZMNMZUGAZQOBE-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.42
Rot. Bonds8

About 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one

1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one (PubChem CID 90929542) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one.

Molecular Properties

Compound Name1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one
PubChem CID90929542
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one
SMILESCOc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2C(=O)C(C)CN=O
InChIInChI=1S/C21H24N4O5S/c1-12-9-22-17(14(3)19(12)30-5)11-31(28)21-24-16-8-15(29-4)6-7-18(16)25(21)20(26)13(2)10-23-27/h6-9,13H,10-11H2,1-5H3
InChIKeyYZMNMZUGAZQOBE-UHFFFAOYSA-N
XLogP3.42
TPSA112.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one?
The IUPAC name of 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one (CID 90929542) is 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one.
What is the SMILES notation for 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one?
The canonical SMILES for 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one is COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2C(=O)C(C)CN=O.
What is the InChIKey of 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one?
The InChIKey is YZMNMZUGAZQOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-12-9-22-17(14(3)19(12)30-5)11-31(28)21-24-16-8-15(29-4)6-7-18(16)25(21)20(26)13(2)10-23-27/h6-9,13H,10-11H2,1-5H3.
What are the key properties of 1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one?
1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one has a molecular weight of 444.51 g/mol, XLogP of 3.42, 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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one is sourced from PubChem (CID 90929542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).