methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

C19H16N2O4S — CID 44590376

IUPACmethyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIInChI=1S/C19H16N2O4S/c1-23-18(22)15-4-2-3-12(9-15)11-26-19-21-20-17(25-19)14-5-6-16-13(10-14)7-8-24-16/h2-6,9-10H,7-8,11H2,1H3
InChIKeyBYHCCXQYMAZSPI-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.75
Rot. Bonds5

About methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 44590376) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID44590376
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Namemethyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIInChI=1S/C19H16N2O4S/c1-23-18(22)15-4-2-3-12(9-15)11-26-19-21-20-17(25-19)14-5-6-16-13(10-14)7-8-24-16/h2-6,9-10H,7-8,11H2,1H3
InChIKeyBYHCCXQYMAZSPI-UHFFFAOYSA-N
XLogP3.75
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 44590376) is methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1.
What is the InChIKey of methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is BYHCCXQYMAZSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-23-18(22)15-4-2-3-12(9-15)11-26-19-21-20-17(25-19)14-5-6-16-13(10-14)7-8-24-16/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 368.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 44590376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).