2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole

C20H19ClN2O3S — CID 24558242

IUPAC2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCCOc1cc2c(cc1CSc1nnc(-c3cccc(Cl)c3)o1)OC(C)C2
InChIInChI=1S/C20H19ClN2O3S/c1-3-24-17-9-14-7-12(2)25-18(14)10-15(17)11-27-20-23-22-19(26-20)13-5-4-6-16(21)8-13/h4-6,8-10,12H,3,7,11H2,1-2H3
InChIKeyWBESZSYUDYNLSJ-UHFFFAOYSA-N
MW402.90 g/mol
LogP5.40
Rot. Bonds6

About 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 24558242) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID24558242
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCCOc1cc2c(cc1CSc1nnc(-c3cccc(Cl)c3)o1)OC(C)C2
InChIInChI=1S/C20H19ClN2O3S/c1-3-24-17-9-14-7-12(2)25-18(14)10-15(17)11-27-20-23-22-19(26-20)13-5-4-6-16(21)8-13/h4-6,8-10,12H,3,7,11H2,1-2H3
InChIKeyWBESZSYUDYNLSJ-UHFFFAOYSA-N
XLogP5.40
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 24558242) is 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole is CCOc1cc2c(cc1CSc1nnc(-c3cccc(Cl)c3)o1)OC(C)C2.
What is the InChIKey of 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is WBESZSYUDYNLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-3-24-17-9-14-7-12(2)25-18(14)10-15(17)11-27-20-23-22-19(26-20)13-5-4-6-16(21)8-13/h4-6,8-10,12H,3,7,11H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 402.90 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 24558242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).