methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C23H25N5O4S — CID 69476864

About methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 69476864) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 69476864
• Molecular Formula: C23H25N5O4S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.16
• IUPAC Name: methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2ccnc3cc(-c4nccn4C)sc23)CN1)C(=O)OC
• InChI: InChI=1S/C23H25N5O4S/c1-4-13-11-23(13,22(30)31-3)27-21(29)16-9-14(12-26-16)32-17-5-6-24-15-10-18(33-19(15)17)20-25-7-8-28(20)2/h4-8,10,13-14,16,26H,1,9,11-12H2,2-3H3,(H,27,29)
• InChIKey: NGPHGFRBCGIBED-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 69476864) is methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CC1CC1(NC(=O)C1CC(Oc2ccnc3cc(-c4nccn4C)sc23)CN1)C(=O)OC.

What is the InChIKey of methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is NGPHGFRBCGIBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-4-13-11-23(13,22(30)31-3)27-21(29)16-9-14(12-26-16)32-17-5-6-24-15-10-18(33-19(15)17)20-25-7-8-28(20)2/h4-8,10,13-14,16,26H,1,9,11-12H2,2-3H3,(H,27,29).

What are the key properties of methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 69476864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).