[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate

C19H21N3O4S — CID 14441087

IUPAC[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccccc3n2COC(C)=O)c1C
InChIInChI=1S/C19H21N3O4S/c1-12-9-20-16(13(2)18(12)25-4)10-27(24)19-21-15-7-5-6-8-17(15)22(19)11-26-14(3)23/h5-9H,10-11H2,1-4H3
InChIKeySKKQQEZFYKPUOQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.89
Rot. Bonds6

About [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate

[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate (PubChem CID 14441087) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate
PubChem CID14441087
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccccc3n2COC(C)=O)c1C
InChIInChI=1S/C19H21N3O4S/c1-12-9-20-16(13(2)18(12)25-4)10-27(24)19-21-15-7-5-6-8-17(15)22(19)11-26-14(3)23/h5-9H,10-11H2,1-4H3
InChIKeySKKQQEZFYKPUOQ-UHFFFAOYSA-N
XLogP2.89
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate?
The IUPAC name of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate (CID 14441087) is [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate.
What is the SMILES notation for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate?
The canonical SMILES for [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate is COc1c(C)cnc(CS(=O)c2nc3ccccc3n2COC(C)=O)c1C.
What is the InChIKey of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate?
The InChIKey is SKKQQEZFYKPUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-12-9-20-16(13(2)18(12)25-4)10-27(24)19-21-15-7-5-6-8-17(15)22(19)11-26-14(3)23/h5-9H,10-11H2,1-4H3.
What are the key properties of [2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate?
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate has a molecular weight of 387.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 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]benzimidazol-1-yl]methyl acetate is sourced from PubChem (CID 14441087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).