(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate

C20H23N3O4S — CID 9061610

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate (PubChem CID 9061610) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate
• PubChem CID: 9061610
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate
• SMILES: Cc1cc(=O)n2nc(COC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)sc2n1
• InChI: InChI=1S/C20H23N3O4S/c1-12-10-17(24)23-19(21-12)28-16(22-23)11-26-18(25)13(2)27-15-8-6-14(7-9-15)20(3,4)5/h6-10,13H,11H2,1-5H3/t13-/m0/s1
• InChIKey: KYHIIUWLQPLQQC-ZDUSSCGKSA-N
• XLogP: 3.27
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate?

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate (CID 9061610) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate.

What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate?

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate is Cc1cc(=O)n2nc(COC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)sc2n1.

What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate?

The InChIKey is KYHIIUWLQPLQQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-12-10-17(24)23-19(21-12)28-16(22-23)11-26-18(25)13(2)27-15-8-6-14(7-9-15)20(3,4)5/h6-10,13H,11H2,1-5H3/t13-/m0/s1.

What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate?

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate has a molecular weight of 401.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 9061610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).