5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C18H22N2O4S — CID 167863312

IUPAC5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1(C)CCCC(Cc2noc(-c3ccc4c(c3)CCS4(=O)=O)n2)O1
InChIInChI=1S/C18H22N2O4S/c1-18(2)8-3-4-14(23-18)11-16-19-17(24-20-16)13-5-6-15-12(10-13)7-9-25(15,21)22/h5-6,10,14H,3-4,7-9,11H2,1-2H3
InChIKeyOPEZOBSWIVZHOQ-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.96
Rot. Bonds3

About 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 167863312) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID167863312
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1(C)CCCC(Cc2noc(-c3ccc4c(c3)CCS4(=O)=O)n2)O1
InChIInChI=1S/C18H22N2O4S/c1-18(2)8-3-4-14(23-18)11-16-19-17(24-20-16)13-5-6-15-12(10-13)7-9-25(15,21)22/h5-6,10,14H,3-4,7-9,11H2,1-2H3
InChIKeyOPEZOBSWIVZHOQ-UHFFFAOYSA-N
XLogP2.96
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 167863312) is 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is CC1(C)CCCC(Cc2noc(-c3ccc4c(c3)CCS4(=O)=O)n2)O1.
What is the InChIKey of 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is OPEZOBSWIVZHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2)8-3-4-14(23-18)11-16-19-17(24-20-16)13-5-6-15-12(10-13)7-9-25(15,21)22/h5-6,10,14H,3-4,7-9,11H2,1-2H3.
What are the key properties of 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 362.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 167863312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).