3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

C14H13BrN4O4S3 — CID 60541225

IUPAC3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCc3nc(-c4cc(Br)cs4)no3)o2)C1
InChIInChI=1S/C14H13BrN4O4S3/c15-9-4-10(24-5-9)13-16-12(23-19-13)6-25-14-18-17-11(22-14)3-8-1-2-26(20,21)7-8/h4-5,8H,1-3,6-7H2
InChIKeyLDYVVSYVXZUMKA-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.21
Rot. Bonds6

About 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (PubChem CID 60541225) has the molecular formula C14H13BrN4O4S3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
PubChem CID60541225
Molecular FormulaC14H13BrN4O4S3
Molecular Weight477.39 g/mol
Exact Mass475.93
IUPAC Name3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCc3nc(-c4cc(Br)cs4)no3)o2)C1
InChIInChI=1S/C14H13BrN4O4S3/c15-9-4-10(24-5-9)13-16-12(23-19-13)6-25-14-18-17-11(22-14)3-8-1-2-26(20,21)7-8/h4-5,8H,1-3,6-7H2
InChIKeyLDYVVSYVXZUMKA-UHFFFAOYSA-N
XLogP3.21
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (CID 60541225) is 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nnc(SCc3nc(-c4cc(Br)cs4)no3)o2)C1.
What is the InChIKey of 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is LDYVVSYVXZUMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O4S3/c15-9-4-10(24-5-9)13-16-12(23-19-13)6-25-14-18-17-11(22-14)3-8-1-2-26(20,21)7-8/h4-5,8H,1-3,6-7H2.
What are the key properties of 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 477.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 60541225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).