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

C21H16N4O5S — CID 20953101

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

(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate (PubChem CID 20953101) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate.

Molecular Properties

• Compound Name: (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate
• PubChem CID: 20953101
• Molecular Formula: C21H16N4O5S
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.08
• IUPAC Name: (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate
• SMILES: O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(NC(=O)c2ccco2)c1
• InChI: InChI=1S/C21H16N4O5S/c26-17-10-15(23-21-25(17)24-19(31-21)12-6-7-12)11-30-20(28)13-3-1-4-14(9-13)22-18(27)16-5-2-8-29-16/h1-5,8-10,12H,6-7,11H2,(H,22,27)
• InChIKey: VKYAWFDCPWJJFV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 115.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate (CID 20953101) is (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate.

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

The canonical SMILES for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate is O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(NC(=O)c2ccco2)c1.

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

The InChIKey is VKYAWFDCPWJJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c26-17-10-15(23-21-25(17)24-19(31-21)12-6-7-12)11-30-20(28)13-3-1-4-14(9-13)22-18(27)16-5-2-8-29-16/h1-5,8-10,12H,6-7,11H2,(H,22,27).

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

(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate has a molecular weight of 436.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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 3-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 20953101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).