[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate

C26H27N3O6S — CID 12016905

About [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate

[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate (PubChem CID 12016905) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate
• PubChem CID: 12016905
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate
• SMILES: COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)n(COC(=O)[C@@H](O)c3ccccc3)c2c1
• InChI: InChI=1S/C26H27N3O6S/c1-16-13-27-21(17(2)24(16)34-4)14-36(32)26-28-20-11-10-19(33-3)12-22(20)29(26)15-35-25(31)23(30)18-8-6-5-7-9-18/h5-13,23,30H,14-15H2,1-4H3/t23-,36?/m0/s1
• InChIKey: NHJWXNNCIQJHPV-IRUXJXNPSA-N
• XLogP: 3.61
• TPSA: 112.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate?

The IUPAC name of [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate (CID 12016905) is [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate?

The canonical SMILES for [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate is COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)n(COC(=O)[C@@H](O)c3ccccc3)c2c1.

What is the InChIKey of [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate?

The InChIKey is NHJWXNNCIQJHPV-IRUXJXNPSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-16-13-27-21(17(2)24(16)34-4)14-36(32)26-28-20-11-10-19(33-3)12-22(20)29(26)15-35-25(31)23(30)18-8-6-5-7-9-18/h5-13,23,30H,14-15H2,1-4H3/t23-,36?/m0/s1.

What are the key properties of [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate?

[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 509.58 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 12016905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).