ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate

C17H20N2O4S — CID 672539

IUPACethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H](CSc2nc3ccccc3[nH]2)OC1=O
InChIInChI=1S/C17H20N2O4S/c1-3-17(14(20)22-4-2)9-11(23-15(17)21)10-24-16-18-12-7-5-6-8-13(12)19-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)/t11-,17-/m1/s1
InChIKeyMAXUMEIVVUHYLR-PIGZYNQJSA-N
MW348.42 g/mol
LogP2.93
Rot. Bonds6

About ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate

ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate (PubChem CID 672539) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
PubChem CID672539
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H](CSc2nc3ccccc3[nH]2)OC1=O
InChIInChI=1S/C17H20N2O4S/c1-3-17(14(20)22-4-2)9-11(23-15(17)21)10-24-16-18-12-7-5-6-8-13(12)19-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)/t11-,17-/m1/s1
InChIKeyMAXUMEIVVUHYLR-PIGZYNQJSA-N
XLogP2.93
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate
CID 3125315
ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate
CID 42649490
ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate
CID 42535407
ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
CID 6339316
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
CID 686008
ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
CID 63034322
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
CID 10337843
2-(1H-benzimidazol-2-ylsulfanyl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656471
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate (CID 672539) is ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H](CSc2nc3ccccc3[nH]2)OC1=O.
What is the InChIKey of ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate?
The InChIKey is MAXUMEIVVUHYLR-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-17(14(20)22-4-2)9-11(23-15(17)21)10-24-16-18-12-7-5-6-8-13(12)19-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)/t11-,17-/m1/s1.
What are the key properties of ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate?
ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 672539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).