[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate

C24H23N3O5S — CID 134349273

IUPAC[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3nc(S(=O)Cc4ncc(C)c(OC)c4C)[nH]c3c2)cc1
InChIInChI=1S/C24H23N3O5S/c1-14-12-25-21(15(2)22(14)31-4)13-33(29)24-26-19-10-9-18(11-20(19)27-24)32-23(28)16-5-7-17(30-3)8-6-16/h5-12H,13H2,1-4H3,(H,26,27)
InChIKeyQWCRTQQJTBKBRR-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.12
Rot. Bonds7

About [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate

[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate (PubChem CID 134349273) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
PubChem CID134349273
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3nc(S(=O)Cc4ncc(C)c(OC)c4C)[nH]c3c2)cc1
InChIInChI=1S/C24H23N3O5S/c1-14-12-25-21(15(2)22(14)31-4)13-33(29)24-26-19-10-9-18(11-20(19)27-24)32-23(28)16-5-7-17(30-3)8-6-16/h5-12H,13H2,1-4H3,(H,26,27)
InChIKeyQWCRTQQJTBKBRR-UHFFFAOYSA-N
XLogP4.12
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate
CID 134349148
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-nitrobenzoate
CID 142306476
methyl 4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridine-3-carboxylate
CID 71751330
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate?
The IUPAC name of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate (CID 134349273) is [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate?
The canonical SMILES for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3nc(S(=O)Cc4ncc(C)c(OC)c4C)[nH]c3c2)cc1.
What is the InChIKey of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate?
The InChIKey is QWCRTQQJTBKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-14-12-25-21(15(2)22(14)31-4)13-33(29)24-26-19-10-9-18(11-20(19)27-24)32-23(28)16-5-7-17(30-3)8-6-16/h5-12H,13H2,1-4H3,(H,26,27).
What are the key properties of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate?
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate has a molecular weight of 465.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate is sourced from PubChem (CID 134349273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).