2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole

C19H18N4O2S — CID 175673578

IUPAC2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole
SMILESCOc1cc[n+]([O-])c(CSc2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChIInChI=1S/C19H18N4O2S/c1-13-17(23(24)10-7-18(13)25-2)12-26-19-20-15-6-5-14(11-16(15)21-19)22-8-3-4-9-22/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyLHBMIRIZHQENQE-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.60
Rot. Bonds5

About 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole

2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole (PubChem CID 175673578) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole
PubChem CID175673578
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole
SMILESCOc1cc[n+]([O-])c(CSc2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChIInChI=1S/C19H18N4O2S/c1-13-17(23(24)10-7-18(13)25-2)12-26-19-20-15-6-5-14(11-16(15)21-19)22-8-3-4-9-22/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyLHBMIRIZHQENQE-UHFFFAOYSA-N
XLogP3.60
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-methoxy-2-[[[4-methoxy-3-methyl-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]methyl]-3-methylpyridin-1-ium-1-yl]-6-pyrrol-1-yl-1H-benzimidazole
CID 171394648
6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 3343828
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 7756067
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 143294190
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 3079141
6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 86802771
oxo-[(6-pyrrol-1-yl-1H-benzimidazol-2-yl)methyl]sulfanium
CID 174285816
4-[3-[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]propyl]morpholine
CID 170870358

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole (CID 175673578) is 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole is COc1cc[n+]([O-])c(CSc2nc3ccc(-n4cccc4)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole?
The InChIKey is LHBMIRIZHQENQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13-17(23(24)10-7-18(13)25-2)12-26-19-20-15-6-5-14(11-16(15)21-19)22-8-3-4-9-22/h3-11H,12H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole?
2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole has a molecular weight of 366.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methyl-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-6-pyrrol-1-yl-1H-benzimidazole is sourced from PubChem (CID 175673578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).