tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate

C25H27BrClN3O2S — CID 171574939

About tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate (PubChem CID 171574939) has the molecular formula C25H27BrClN3O2S and a molecular weight of 548.93 g/mol. Its IUPAC name is tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate
• PubChem CID: 171574939
• Molecular Formula: C25H27BrClN3O2S
• Molecular Weight: 548.93 g/mol
• Exact Mass: 547.07
• IUPAC Name: tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N2CCCc3cc(Cl)cc(-c4ccnc5cc(CBr)sc45)c32)C1
• InChI: InChI=1S/C25H27BrClN3O2S/c1-25(2,3)32-24(31)29-13-17(14-29)30-8-4-5-15-9-16(27)10-20(22(15)30)19-6-7-28-21-11-18(12-26)33-23(19)21/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3
• InChIKey: JDTNMGJKHLTILU-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.93
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate (CID 171574939) is tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCCc3cc(Cl)cc(-c4ccnc5cc(CBr)sc45)c32)C1.

What is the InChIKey of tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate?

The InChIKey is JDTNMGJKHLTILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN3O2S/c1-25(2,3)32-24(31)29-13-17(14-29)30-8-4-5-15-9-16(27)10-20(22(15)30)19-6-7-28-21-11-18(12-26)33-23(19)21/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3.

What are the key properties of tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate has a molecular weight of 548.93 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171574939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).