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

C19H17FN4OS2 — CID 31531116

IUPAC3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C19H17FN4OS2/c1-19(2,3)18-23-14(25-24-18)9-27-17-15-13(8-26-16(15)21-10-22-17)11-4-6-12(20)7-5-11/h4-8,10H,9H2,1-3H3
InChIKeyZMQPQCUBSACNTR-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.47
Rot. Bonds4

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

3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 31531116) has the molecular formula C19H17FN4OS2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID31531116
Molecular FormulaC19H17FN4OS2
Molecular Weight400.50 g/mol
Exact Mass400.08
IUPAC Name3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C19H17FN4OS2/c1-19(2,3)18-23-14(25-24-18)9-27-17-15-13(8-26-16(15)21-10-22-17)11-4-6-12(20)7-5-11/h4-8,10H,9H2,1-3H3
InChIKeyZMQPQCUBSACNTR-UHFFFAOYSA-N
XLogP5.47
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 39967246
5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42948014
5-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18171412
3-tert-butyl-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 31532492
5-[(1R)-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole
CID 35170206
7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988983
5-(4-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 2214638
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1139710
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide
CID 42000688
5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine
CID 97016349
5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28849118
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 31531116) is 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole is CC(C)(C)c1noc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)n1.
What is the InChIKey of 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ZMQPQCUBSACNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS2/c1-19(2,3)18-23-14(25-24-18)9-27-17-15-13(8-26-16(15)21-10-22-17)11-4-6-12(20)7-5-11/h4-8,10H,9H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 400.50 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31531116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).