[2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate

C19H21N3O3S2 — CID 14877903

IUPAC[2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2COC(C)=O)c1C
InChIInChI=1S/C19H21N3O3S2/c1-4-26-18-9-10-20-16(13(18)2)11-27(24)19-21-15-7-5-6-8-17(15)22(19)12-25-14(3)23/h5-10H,4,11-12H2,1-3H3
InChIKeyQVTOXGVMWHKHEO-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.68
Rot. Bonds7

About [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate

[2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate (PubChem CID 14877903) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate
PubChem CID14877903
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name[2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2COC(C)=O)c1C
InChIInChI=1S/C19H21N3O3S2/c1-4-26-18-9-10-20-16(13(18)2)11-27(24)19-21-15-7-5-6-8-17(15)22(19)12-25-14(3)23/h5-10H,4,11-12H2,1-3H3
InChIKeyQVTOXGVMWHKHEO-UHFFFAOYSA-N
XLogP3.68
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate?
The IUPAC name of [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate (CID 14877903) is [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate.
What is the SMILES notation for [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate?
The canonical SMILES for [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate is CCSc1ccnc(CS(=O)c2nc3ccccc3n2COC(C)=O)c1C.
What is the InChIKey of [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate?
The InChIKey is QVTOXGVMWHKHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-4-26-18-9-10-20-16(13(18)2)11-27(24)19-21-15-7-5-6-8-17(15)22(19)12-25-14(3)23/h5-10H,4,11-12H2,1-3H3.
What are the key properties of [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate?
[2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate has a molecular weight of 403.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl acetate is sourced from PubChem (CID 14877903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).