5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide

C34H36N6O6S2-2 — CID 133053838

IUPAC5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
SMILESCOc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1
InChIInChI=1S/2C17H18N3O3S/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h2*5-8H,9H2,1-4H3/q2*-1
InChIKeyVBQNUWBJPBUVKO-UHFFFAOYSA-N
MW688.83 g/mol
LogP5.06
Rot. Bonds10

About 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide

5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide (PubChem CID 133053838) has the molecular formula C34H36N6O6S2-2 and a molecular weight of 688.83 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Name5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
PubChem CID133053838
Molecular FormulaC34H36N6O6S2-2
Molecular Weight688.83 g/mol
Exact Mass688.21
IUPAC Name5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
SMILESCOc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1
InChIInChI=1S/2C17H18N3O3S/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h2*5-8H,9H2,1-4H3/q2*-1
InChIKeyVBQNUWBJPBUVKO-UHFFFAOYSA-N
XLogP5.06
TPSA150.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?
The IUPAC name of 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide (CID 133053838) is 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide is COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.
What is the InChIKey of 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?
The InChIKey is VBQNUWBJPBUVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N3O3S/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h2*5-8H,9H2,1-4H3/q2*-1.
What are the key properties of 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide has a molecular weight of 688.83 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 133053838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).