2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole

C25H25F2N3O2S2 — CID 54300890

IUPAC2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3nccc(SCCCCc4ccc(F)cc4F)c3OC)[nH]c2c1
InChIInChI=1S/C25H25F2N3O2S2/c1-31-18-8-9-20-21(14-18)30-25(29-20)34-15-22-24(32-2)23(10-11-28-22)33-12-4-3-5-16-6-7-17(26)13-19(16)27/h6-11,13-14H,3-5,12,15H2,1-2H3,(H,29,30)
InChIKeySEBVUJMPLLXBGX-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.66
Rot. Bonds11

About 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole

2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole (PubChem CID 54300890) has the molecular formula C25H25F2N3O2S2 and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
PubChem CID54300890
Molecular FormulaC25H25F2N3O2S2
Molecular Weight501.62 g/mol
Exact Mass501.14
IUPAC Name2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3nccc(SCCCCc4ccc(F)cc4F)c3OC)[nH]c2c1
InChIInChI=1S/C25H25F2N3O2S2/c1-31-18-8-9-20-21(14-18)30-25(29-20)34-15-22-24(32-2)23(10-11-28-22)33-12-4-3-5-16-6-7-17(26)13-19(16)27/h6-11,13-14H,3-5,12,15H2,1-2H3,(H,29,30)
InChIKeySEBVUJMPLLXBGX-UHFFFAOYSA-N
XLogP6.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole with MolForge

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Related Compounds

6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54082493
6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54370139
2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54467678
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 134065477
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
CID 19979567
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride
CID 86754202
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole (CID 54300890) is 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCc3nccc(SCCCCc4ccc(F)cc4F)c3OC)[nH]c2c1.
What is the InChIKey of 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole?
The InChIKey is SEBVUJMPLLXBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2S2/c1-31-18-8-9-20-21(14-18)30-25(29-20)34-15-22-24(32-2)23(10-11-28-22)33-12-4-3-5-16-6-7-17(26)13-19(16)27/h6-11,13-14H,3-5,12,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole?
2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole has a molecular weight of 501.62 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 54300890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).