2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C17H18BrN3O3S — CID 126925271

About 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925271) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• PubChem CID: 126925271
• Molecular Formula: C17H18BrN3O3S
• Molecular Weight: 424.32 g/mol
• Exact Mass: 423.03
• IUPAC Name: 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• SMILES: O=C(c1ccc(Br)o1)N1CCCC1Cn1nc2c(cc1=O)CSCC2
• InChI: InChI=1S/C17H18BrN3O3S/c18-15-4-3-14(24-15)17(23)20-6-1-2-12(20)9-21-16(22)8-11-10-25-7-5-13(11)19-21/h3-4,8,12H,1-2,5-7,9-10H2
• InChIKey: MBJACAZSXQXTKU-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 68.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.32
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The IUPAC name of 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925271) is 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

What is the SMILES notation for 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The canonical SMILES for 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=C(c1ccc(Br)o1)N1CCCC1Cn1nc2c(cc1=O)CSCC2.

What is the InChIKey of 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The InChIKey is MBJACAZSXQXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c18-15-4-3-14(24-15)17(23)20-6-1-2-12(20)9-21-16(22)8-11-10-25-7-5-13(11)19-21/h3-4,8,12H,1-2,5-7,9-10H2.

What are the key properties of 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 424.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).