(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate

C24H18N4O6S — CID 46343395

About (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate

(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate (PubChem CID 46343395) has the molecular formula C24H18N4O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate.

Molecular Properties

• Compound Name: (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate
• PubChem CID: 46343395
• Molecular Formula: C24H18N4O6S
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.09
• IUPAC Name: (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate
• SMILES: O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H18N4O6S/c29-20-10-15(25-24-28(20)27-22(35-24)13-5-6-13)11-32-23(31)16-3-1-2-4-17(16)26-21(30)14-7-8-18-19(9-14)34-12-33-18/h1-4,7-10,13H,5-6,11-12H2,(H,26,30)
• InChIKey: NFNASBAYWSOYTQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.50
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate?

The IUPAC name of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate (CID 46343395) is (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate.

What is the SMILES notation for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate?

The canonical SMILES for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate is O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc2c(c1)OCO2.

What is the InChIKey of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate?

The InChIKey is NFNASBAYWSOYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6S/c29-20-10-15(25-24-28(20)27-22(35-24)13-5-6-13)11-32-23(31)16-3-1-2-4-17(16)26-21(30)14-7-8-18-19(9-14)34-12-33-18/h1-4,7-10,13H,5-6,11-12H2,(H,26,30).

What are the key properties of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate?

(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate has a molecular weight of 490.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate is sourced from PubChem (CID 46343395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).