2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride

C17H20Cl3N3OS2 — CID 70197194

IUPAC2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
SMILESCOc1c(SCCCCl)ccnc1CSc1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C17H18ClN3OS2.2ClH/c1-22-16-14(19-9-7-15(16)23-10-4-8-18)11-24-17-20-12-5-2-3-6-13(12)21-17;;/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,20,21);2*1H
InChIKeyPVLCXOMTRAKTKA-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.82
Rot. Bonds8

About 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride

2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride (PubChem CID 70197194) has the molecular formula C17H20Cl3N3OS2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride.

Molecular Properties

Compound Name2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
PubChem CID70197194
Molecular FormulaC17H20Cl3N3OS2
Molecular Weight452.86 g/mol
Exact Mass451.01
IUPAC Name2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
SMILESCOc1c(SCCCCl)ccnc1CSc1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C17H18ClN3OS2.2ClH/c1-22-16-14(19-9-7-15(16)23-10-4-8-18)11-24-17-20-12-5-2-3-6-13(12)21-17;;/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,20,21);2*1H
InChIKeyPVLCXOMTRAKTKA-UHFFFAOYSA-N
XLogP5.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54467678
2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride
CID 86754202
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
CID 67583920
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 19963033
2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 54300890
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride?
The IUPAC name of 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride (CID 70197194) is 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride.
What is the SMILES notation for 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride?
The canonical SMILES for 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride is COc1c(SCCCCl)ccnc1CSc1nc2ccccc2[nH]1.Cl.Cl.
What is the InChIKey of 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride?
The InChIKey is PVLCXOMTRAKTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS2.2ClH/c1-22-16-14(19-9-7-15(16)23-10-4-8-18)11-24-17-20-12-5-2-3-6-13(12)21-17;;/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,20,21);2*1H.
What are the key properties of 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride?
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride has a molecular weight of 452.86 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride is sourced from PubChem (CID 70197194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).