3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole

C13H14N4OS2 — CID 31532492

IUPAC3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2ncnc3ccsc23)n1
InChIInChI=1S/C13H14N4OS2/c1-13(2,3)12-16-9(18-17-12)6-20-11-10-8(4-5-19-10)14-7-15-11/h4-5,7H,6H2,1-3H3
InChIKeyBBLYLVMEKVFZKE-UHFFFAOYSA-N
MW306.42 g/mol
LogP3.66
Rot. Bonds3

About 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole

3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 31532492) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID31532492
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2ncnc3ccsc23)n1
InChIInChI=1S/C13H14N4OS2/c1-13(2,3)12-16-9(18-17-12)6-20-11-10-8(4-5-19-10)14-7-15-11/h4-5,7H,6H2,1-3H3
InChIKeyBBLYLVMEKVFZKE-UHFFFAOYSA-N
XLogP3.66
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 18123891
5-methyl-3-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
CID 34253828
3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31531116
3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 47151093
2-(2-chlorophenyl)-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 34246919
3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 134003527
3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 47154950
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 39048977
2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetic acid
CID 43236106
methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870
N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 31529837
1-(4-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34256425

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 31532492) is 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole is CC(C)(C)c1noc(CSc2ncnc3ccsc23)n1.
What is the InChIKey of 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is BBLYLVMEKVFZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-13(2,3)12-16-9(18-17-12)6-20-11-10-8(4-5-19-10)14-7-15-11/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 306.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 31532492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).