[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate

C23H25N3O3S — CID 134360413

IUPAC[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate
SMILESCOc1c(C)cnc(CSc2nc3ccc(OC(=O)C4CC=CCC4)cc3[nH]2)c1C
InChIInChI=1S/C23H25N3O3S/c1-14-12-24-20(15(2)21(14)28-3)13-30-23-25-18-10-9-17(11-19(18)26-23)29-22(27)16-7-5-4-6-8-16/h4-5,9-12,16H,6-8,13H2,1-3H3,(H,25,26)
InChIKeyPUZRSZVTWMMMCR-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.14
Rot. Bonds6

About [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate

[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate (PubChem CID 134360413) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate
PubChem CID134360413
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate
SMILESCOc1c(C)cnc(CSc2nc3ccc(OC(=O)C4CC=CCC4)cc3[nH]2)c1C
InChIInChI=1S/C23H25N3O3S/c1-14-12-24-20(15(2)21(14)28-3)13-30-23-25-18-10-9-17(11-19(18)26-23)29-22(27)16-7-5-4-6-8-16/h4-5,9-12,16H,6-8,13H2,1-3H3,(H,25,26)
InChIKeyPUZRSZVTWMMMCR-UHFFFAOYSA-N
XLogP5.14
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[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]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
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-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate
CID 142044404
N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine
CID 74074716
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1,5,6,7-tetrahydropyrrolo[2,3-f]benzimidazole
CID 165368515
[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-methyl-3-pyridinyl]methyl 2-methylbenzoate
CID 46783109
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
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
(1R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
CID 94839941
methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate
CID 67835584

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate (CID 134360413) is [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate is COc1c(C)cnc(CSc2nc3ccc(OC(=O)C4CC=CCC4)cc3[nH]2)c1C.
What is the InChIKey of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate?
The InChIKey is PUZRSZVTWMMMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-14-12-24-20(15(2)21(14)28-3)13-30-23-25-18-10-9-17(11-19(18)26-23)29-22(27)16-7-5-4-6-8-16/h4-5,9-12,16H,6-8,13H2,1-3H3,(H,25,26).
What are the key properties of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate?
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134360413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).