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

C22H27N3O4S — CID 134349148

IUPAC[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
InChIInChI=1S/C22H27N3O4S/c1-6-15(7-2)21(26)29-16-8-9-17-18(10-16)25-22(24-17)30(27)12-19-14(4)20(28-5)13(3)11-23-19/h8-11,15H,6-7,12H2,1-5H3,(H,24,25)
InChIKeyKHDQQHYGVCQTQI-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.23
Rot. Bonds8

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

[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate (PubChem CID 134349148) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate
PubChem CID134349148
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
InChIInChI=1S/C22H27N3O4S/c1-6-15(7-2)21(26)29-16-8-9-17-18(10-16)25-22(24-17)30(27)12-19-14(4)20(28-5)13(3)11-23-19/h8-11,15H,6-7,12H2,1-5H3,(H,24,25)
InChIKeyKHDQQHYGVCQTQI-UHFFFAOYSA-N
XLogP4.23
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 2-ethylbutanoate 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
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
CID 134349273
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;tetrahydrate
CID 54576863
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
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
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
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde
CID 18335025

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate?
The IUPAC name of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate (CID 134349148) is [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate.
What is the SMILES notation for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate?
The canonical SMILES for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate is CCC(CC)C(=O)Oc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.
What is the InChIKey of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate?
The InChIKey is KHDQQHYGVCQTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-6-15(7-2)21(26)29-16-8-9-17-18(10-16)25-22(24-17)30(27)12-19-14(4)20(28-5)13(3)11-23-19/h8-11,15H,6-7,12H2,1-5H3,(H,24,25).
What are the key properties of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate?
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate has a molecular weight of 429.54 g/mol, XLogP of 4.23, 8 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)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate is sourced from PubChem (CID 134349148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).