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

C16H12N4O3S3 — CID 66835653

IUPAC2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole
SMILESCc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1
InChIInChI=1S/C16H12N4O3S3/c1-9-19-20-16(23-9)25-15-13-12(7-24-14(13)17-8-18-15)10-4-3-5-11(6-10)26(2,21)22/h3-8H,1-2H3
InChIKeyJTNPPQLVTDGEBE-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.60
Rot. Bonds4

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

2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole (PubChem CID 66835653) has the molecular formula C16H12N4O3S3 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole
PubChem CID66835653
Molecular FormulaC16H12N4O3S3
Molecular Weight404.50 g/mol
Exact Mass404.01
IUPAC Name2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole
SMILESCc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1
InChIInChI=1S/C16H12N4O3S3/c1-9-19-20-16(23-9)25-15-13-12(7-24-14(13)17-8-18-15)10-4-3-5-11(6-10)26(2,21)22/h3-8H,1-2H3
InChIKeyJTNPPQLVTDGEBE-UHFFFAOYSA-N
XLogP3.60
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole (CID 66835653) is 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole is Cc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1.
What is the InChIKey of 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is JTNPPQLVTDGEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S3/c1-9-19-20-16(23-9)25-15-13-12(7-24-14(13)17-8-18-15)10-4-3-5-11(6-10)26(2,21)22/h3-8H,1-2H3.
What are the key properties of 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole?
2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 404.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(3-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 66835653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).