tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate

C29H29ClN4O5S — CID 138631688

About tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate

tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate (PubChem CID 138631688) has the molecular formula C29H29ClN4O5S and a molecular weight of 581.09 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate
• PubChem CID: 138631688
• Molecular Formula: C29H29ClN4O5S
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.15
• IUPAC Name: tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC1(C#N)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H29ClN4O5S/c1-17-9-18(30)10-21(25(17)38-16-29(13-31)14-33(15-29)27(37)39-28(2,3)4)20-7-8-32-22-11-19(40-26(20)22)12-34-23(35)5-6-24(34)36/h7-11H,5-6,12,14-16H2,1-4H3
• InChIKey: PYOFDYKWFBAIAY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 112.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate (CID 138631688) is tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC1(C#N)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate?

The InChIKey is PYOFDYKWFBAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5S/c1-17-9-18(30)10-21(25(17)38-16-29(13-31)14-33(15-29)27(37)39-28(2,3)4)20-7-8-32-22-11-19(40-26(20)22)12-34-23(35)5-6-24(34)36/h7-11H,5-6,12,14-16H2,1-4H3.

What are the key properties of tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate?

tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate has a molecular weight of 581.09 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate is sourced from PubChem (CID 138631688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).