N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide

C20H16N4O3S2 — CID 20939235

About N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide

N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide (PubChem CID 20939235) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide
• PubChem CID: 20939235
• Molecular Formula: C20H16N4O3S2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.07
• IUPAC Name: N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccco1
• InChI: InChI=1S/C20H16N4O3S2/c25-17-10-13(21-20-24(17)23-19(29-20)12-7-8-12)11-28-16-6-2-1-4-14(16)22-18(26)15-5-3-9-27-15/h1-6,9-10,12H,7-8,11H2,(H,22,26)
• InChIKey: VLMVUROZACFEIE-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 89.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide (CID 20939235) is N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide is O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccco1.

What is the InChIKey of N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide?

The InChIKey is VLMVUROZACFEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c25-17-10-13(21-20-24(17)23-19(29-20)12-7-8-12)11-28-16-6-2-1-4-14(16)22-18(26)15-5-3-9-27-15/h1-6,9-10,12H,7-8,11H2,(H,22,26).

What are the key properties of N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide?

N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 20939235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).