[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate

C20H22N4O6S — CID 142044404

IUPAC[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate
SMILESCOc1ccc2nc(SCc3ncc(C)c(OC(=O)CCCO[N+](=O)[O-])c3C)[nH]c2c1
InChIInChI=1S/C20H22N4O6S/c1-12-10-21-17(13(2)19(12)30-18(25)5-4-8-29-24(26)27)11-31-20-22-15-7-6-14(28-3)9-16(15)23-20/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,22,23)
InChIKeyMXGOCSVJTLFGKP-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.77
Rot. Bonds10

About [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate

[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate (PubChem CID 142044404) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate.

Molecular Properties

Compound Name[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate
PubChem CID142044404
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate
SMILESCOc1ccc2nc(SCc3ncc(C)c(OC(=O)CCCO[N+](=O)[O-])c3C)[nH]c2c1
InChIInChI=1S/C20H22N4O6S/c1-12-10-21-17(13(2)19(12)30-18(25)5-4-8-29-24(26)27)11-31-20-22-15-7-6-14(28-3)9-16(15)23-20/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,22,23)
InChIKeyMXGOCSVJTLFGKP-UHFFFAOYSA-N
XLogP3.77
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate with MolForge

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Launch Full Analysis

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]-3H-benzimidazol-5-yl] (Z)-2-methylbut-2-enoate
CID 163541273
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
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 57346352
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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate
CID 134360413
[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-methyl-3-pyridinyl]methyl 2-methylbenzoate
CID 46783109
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
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 163695569
[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate
CID 163457755
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 86802771

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate?
The IUPAC name of [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate (CID 142044404) is [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate.
What is the SMILES notation for [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate?
The canonical SMILES for [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate is COc1ccc2nc(SCc3ncc(C)c(OC(=O)CCCO[N+](=O)[O-])c3C)[nH]c2c1.
What is the InChIKey of [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate?
The InChIKey is MXGOCSVJTLFGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-12-10-21-17(13(2)19(12)30-18(25)5-4-8-29-24(26)27)11-31-20-22-15-7-6-14(28-3)9-16(15)23-20/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,22,23).
What are the key properties of [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate?
[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate has a molecular weight of 446.49 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate is sourced from PubChem (CID 142044404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).