2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde

C17H17N3O3S — CID 18335025

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(C=O)cc3[nH]2)c1C
InChIInChI=1S/C17H17N3O3S/c1-10-7-18-15(11(2)16(10)23-3)9-24(22)17-19-13-5-4-12(8-21)6-14(13)20-17/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyOUDFGPMOLSGHLN-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.70
Rot. Bonds5

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde (PubChem CID 18335025) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde
PubChem CID18335025
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(C=O)cc3[nH]2)c1C
InChIInChI=1S/C17H17N3O3S/c1-10-7-18-15(11(2)16(10)23-3)9-24(22)17-19-13-5-4-12(8-21)6-14(13)20-17/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyOUDFGPMOLSGHLN-UHFFFAOYSA-N
XLogP2.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
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
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
CID 134349273
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573
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]-6-(1,2,4-triazol-1-yl)-1H-benzimidazole
CID 166807256
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate
CID 134349148

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde (CID 18335025) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde is COc1c(C)cnc(CS(=O)c2nc3ccc(C=O)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde?
The InChIKey is OUDFGPMOLSGHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-7-18-15(11(2)16(10)23-3)9-24(22)17-19-13-5-4-12(8-21)6-14(13)20-17/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde has a molecular weight of 343.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 18335025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).