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

C20H23N3O4S — CID 14877921

IUPAC1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccccc3n2C(C)OC(C)=O)c1C
InChIInChI=1S/C20H23N3O4S/c1-12-10-21-17(13(2)19(12)26-5)11-28(25)20-22-16-8-6-7-9-18(16)23(20)14(3)27-15(4)24/h6-10,14H,11H2,1-5H3
InChIKeyNBCNJQSNPHDCQX-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.45
Rot. Bonds6

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

1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate (PubChem CID 14877921) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate
PubChem CID14877921
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccccc3n2C(C)OC(C)=O)c1C
InChIInChI=1S/C20H23N3O4S/c1-12-10-21-17(13(2)19(12)26-5)11-28(25)20-22-16-8-6-7-9-18(16)23(20)14(3)27-15(4)24/h6-10,14H,11H2,1-5H3
InChIKeyNBCNJQSNPHDCQX-UHFFFAOYSA-N
XLogP3.45
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate?
The IUPAC name of 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate (CID 14877921) is 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate.
What is the SMILES notation for 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate?
The canonical SMILES for 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate is COc1c(C)cnc(CS(=O)c2nc3ccccc3n2C(C)OC(C)=O)c1C.
What is the InChIKey of 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate?
The InChIKey is NBCNJQSNPHDCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-12-10-21-17(13(2)19(12)26-5)11-28(25)20-22-16-8-6-7-9-18(16)23(20)14(3)27-15(4)24/h6-10,14H,11H2,1-5H3.
What are the key properties of 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate?
1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate has a molecular weight of 401.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]ethyl acetate is sourced from PubChem (CID 14877921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).