2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C51H54F3N9O6S3 — CID 159878576

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 159878576) has the molecular formula C51H54F3N9O6S3 and a molecular weight of 1042.24 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
• PubChem CID: 159878576
• Molecular Formula: C51H54F3N9O6S3
• Molecular Weight: 1042.24 g/mol
• Exact Mass: 1041.33
• IUPAC Name: 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
• SMILES: COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C.COc1c(C)cnc(CS(=O)c2nc3ccc(C)cc3[nH]2)c1C.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C18H21N3O2S.C17H19N3O2S.C16H14F3N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18;1-10-5-6-13-14(7-10)20-17(19-13)23(21)9-15-12(3)16(22-4)11(2)8-18-15;1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);5-8H,9H2,1-4H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22)
• InChIKey: NTFSAXWYMGUMJT-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 195.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.24
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 159878576) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C.COc1c(C)cnc(CS(=O)c2nc3ccc(C)cc3[nH]2)c1C.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The InChIKey is NTFSAXWYMGUMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.C17H19N3O2S.C16H14F3N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18;1-10-5-6-13-14(7-10)20-17(19-13)23(21)9-15-12(3)16(22-4)11(2)8-18-15;1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);5-8H,9H2,1-4H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22).

What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 1042.24 g/mol, XLogP of 10.69, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methyl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 159878576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).