2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole

C17H14N4O3S3 — CID 127037107

IUPAC2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole
SMILESCCc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1
InChIInChI=1S/C17H14N4O3S3/c1-3-13-20-21-17(24-13)26-16-14-12(8-25-15(14)18-9-19-16)10-5-4-6-11(7-10)27(2,22)23/h4-9H,3H2,1-2H3
InChIKeyIVPVYAPQXLJNCM-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.86
Rot. Bonds5

About 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole

2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole (PubChem CID 127037107) has the molecular formula C17H14N4O3S3 and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole
PubChem CID127037107
Molecular FormulaC17H14N4O3S3
Molecular Weight418.53 g/mol
Exact Mass418.02
IUPAC Name2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole
SMILESCCc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1
InChIInChI=1S/C17H14N4O3S3/c1-3-13-20-21-17(24-13)26-16-14-12(8-25-15(14)18-9-19-16)10-5-4-6-11(7-10)27(2,22)23/h4-9H,3H2,1-2H3
InChIKeyIVPVYAPQXLJNCM-UHFFFAOYSA-N
XLogP3.86
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole (CID 127037107) is 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole is CCc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1.
What is the InChIKey of 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is IVPVYAPQXLJNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S3/c1-3-13-20-21-17(24-13)26-16-14-12(8-25-15(14)18-9-19-16)10-5-4-6-11(7-10)27(2,22)23/h4-9H,3H2,1-2H3.
What are the key properties of 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole?
2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 418.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 127037107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).