2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole

C20H19N3O2S2 — CID 67759688

IUPAC2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cc(SCc4ccco4)cc(C)n3)[nH]c2c1
InChIInChI=1S/C20H19N3O2S2/c1-13-8-17(26-12-16-4-3-7-25-16)9-14(21-13)11-27-20-22-18-6-5-15(24-2)10-19(18)23-20/h3-10H,11-12H2,1-2H3,(H,22,23)
InChIKeyVQBMMRFANXMVDE-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.45
Rot. Bonds7

About 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole

2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole (PubChem CID 67759688) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
PubChem CID67759688
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cc(SCc4ccco4)cc(C)n3)[nH]c2c1
InChIInChI=1S/C20H19N3O2S2/c1-13-8-17(26-12-16-4-3-7-25-16)9-14(21-13)11-27-20-22-18-6-5-15(24-2)10-19(18)23-20/h3-10H,11-12H2,1-2H3,(H,22,23)
InChIKeyVQBMMRFANXMVDE-UHFFFAOYSA-N
XLogP5.45
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole with MolForge

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Related Compounds

5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 82885306
2-(furan-2-yl)-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7152403
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylpyridin-4-amine
CID 19791166
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866722
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 40553724
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 134065477
7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7225640

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole (CID 67759688) is 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCc3cc(SCc4ccco4)cc(C)n3)[nH]c2c1.
What is the InChIKey of 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole?
The InChIKey is VQBMMRFANXMVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-13-8-17(26-12-16-4-3-7-25-16)9-14(21-13)11-27-20-22-18-6-5-15(24-2)10-19(18)23-20/h3-10H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole?
2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole has a molecular weight of 397.53 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 67759688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).