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

C20H26N2O4S — CID 3125315

IUPACethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(CCC(C)C)CC(CSc2nc3ccccc3[nH]2)OC1=O
InChIInChI=1S/C20H26N2O4S/c1-4-25-17(23)20(10-9-13(2)3)11-14(26-18(20)24)12-27-19-21-15-7-5-6-8-16(15)22-19/h5-8,13-14H,4,9-12H2,1-3H3,(H,21,22)
InChIKeyTUQCHRGLROOUSM-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.96
Rot. Bonds8

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

ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate (PubChem CID 3125315) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate
PubChem CID3125315
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Nameethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(CCC(C)C)CC(CSc2nc3ccccc3[nH]2)OC1=O
InChIInChI=1S/C20H26N2O4S/c1-4-25-17(23)20(10-9-13(2)3)11-14(26-18(20)24)12-27-19-21-15-7-5-6-8-16(15)22-19/h5-8,13-14H,4,9-12H2,1-3H3,(H,21,22)
InChIKeyTUQCHRGLROOUSM-UHFFFAOYSA-N
XLogP3.96
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate (CID 3125315) is ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate is CCOC(=O)C1(CCC(C)C)CC(CSc2nc3ccccc3[nH]2)OC1=O.
What is the InChIKey of ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate?
The InChIKey is TUQCHRGLROOUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-25-17(23)20(10-9-13(2)3)11-14(26-18(20)24)12-27-19-21-15-7-5-6-8-16(15)22-19/h5-8,13-14H,4,9-12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate?
ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 3125315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).