2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

C33H35N7O5S2 — CID 158503352

IUPAC2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ncc(C)c([N+](=O)[O-])c3C)[nH]c2c1.[2H]C([2H])([2H])Oc1c(C)cnc(C([2H])([2H])Sc2nc3ccc(OC)cc3[nH]2)c1C
InChIInChI=1S/C17H19N3O2S.C16H16N4O3S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17;1-9-7-17-14(10(2)15(9)20(21)22)8-24-16-18-12-5-4-11(23-3)6-13(12)19-16/h5-8H,9H2,1-4H3,(H,19,20);4-7H,8H2,1-3H3,(H,18,19)/i4D3,9D2;
InChIKeyHKECPDWCVONGLX-FSGBUUPFSA-N
MW678.85 g/mol
LogP7.67
Rot. Bonds11

About 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (PubChem CID 158503352) has the molecular formula C33H35N7O5S2 and a molecular weight of 678.85 g/mol. Its IUPAC name is 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
PubChem CID158503352
Molecular FormulaC33H35N7O5S2
Molecular Weight678.85 g/mol
Exact Mass678.25
IUPAC Name2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ncc(C)c([N+](=O)[O-])c3C)[nH]c2c1.[2H]C([2H])([2H])Oc1c(C)cnc(C([2H])([2H])Sc2nc3ccc(OC)cc3[nH]2)c1C
InChIInChI=1S/C17H19N3O2S.C16H16N4O3S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17;1-9-7-17-14(10(2)15(9)20(21)22)8-24-16-18-12-5-4-11(23-3)6-13(12)19-16/h5-8H,9H2,1-4H3,(H,19,20);4-7H,8H2,1-3H3,(H,18,19)/i4D3,9D2;
InChIKeyHKECPDWCVONGLX-FSGBUUPFSA-N
XLogP7.67
TPSA153.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.85
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole with MolForge

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Related Compounds

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 162101256
[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate
CID 142044404
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] (Z)-2-methylbut-2-enoate
CID 163541273
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 57346352
6-methoxy-2-[(3-methoxy-2,4-dimethylphenyl)methylsulfanyl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dihydrate
CID 157340985
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate
CID 134360413
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573
[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-methyl-3-pyridinyl]methyl 2-methylbenzoate
CID 46783109
6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 86802771
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606

Frequently Asked Questions

What is the IUPAC name of 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (CID 158503352) is 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCc3ncc(C)c([N+](=O)[O-])c3C)[nH]c2c1.[2H]C([2H])([2H])Oc1c(C)cnc(C([2H])([2H])Sc2nc3ccc(OC)cc3[nH]2)c1C.
What is the InChIKey of 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The InChIKey is HKECPDWCVONGLX-FSGBUUPFSA-N. The full InChI is InChI=1S/C17H19N3O2S.C16H16N4O3S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17;1-9-7-17-14(10(2)15(9)20(21)22)8-24-16-18-12-5-4-11(23-3)6-13(12)19-16/h5-8H,9H2,1-4H3,(H,19,20);4-7H,8H2,1-3H3,(H,18,19)/i4D3,9D2;.
What are the key properties of 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole has a molecular weight of 678.85 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 158503352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).