(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C20H15N3O3S2 — CID 8943488

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 8943488) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
• PubChem CID: 8943488
• Molecular Formula: C20H15N3O3S2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.06
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
• SMILES: Cc1cc(=O)n2nc(COC(=O)c3cc4c(s3)-c3ccccc3CC4)sc2n1
• InChI: InChI=1S/C20H15N3O3S2/c1-11-8-17(24)23-20(21-11)28-16(22-23)10-26-19(25)15-9-13-7-6-12-4-2-3-5-14(12)18(13)27-15/h2-5,8-9H,6-7,10H2,1H3
• InChIKey: ZDGXLVYTPJTHBJ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 73.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	3.64
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 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 8943488) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3cc4c(s3)-c3ccccc3CC4)sc2n1.

What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?

The InChIKey is ZDGXLVYTPJTHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c1-11-8-17(24)23-20(21-11)28-16(22-23)10-26-19(25)15-9-13-7-6-12-4-2-3-5-14(12)18(13)27-15/h2-5,8-9H,6-7,10H2,1H3.

What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.64, 3 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 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 8943488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).