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

C18H23N3O2S — CID 126925314

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

2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925314) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• PubChem CID: 126925314
• Molecular Formula: C18H23N3O2S
• Molecular Weight: 345.47 g/mol
• Exact Mass: 345.15
• IUPAC Name: 2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• SMILES: O=C(C1CC=CC1)N1CCCC1Cn1nc2c(cc1=O)CSCC2
• InChI: InChI=1S/C18H23N3O2S/c22-17-10-14-12-24-9-7-16(14)19-21(17)11-15-6-3-8-20(15)18(23)13-4-1-2-5-13/h1-2,10,13,15H,3-9,11-12H2
• InChIKey: MQITZPDBMDWTPR-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.47
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925314) is 2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

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

The canonical SMILES for 2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=C(C1CC=CC1)N1CCCC1Cn1nc2c(cc1=O)CSCC2.

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

The InChIKey is MQITZPDBMDWTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-17-10-14-12-24-9-7-16(14)19-21(17)11-15-6-3-8-20(15)18(23)13-4-1-2-5-13/h1-2,10,13,15H,3-9,11-12H2.

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

2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 345.47 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).