tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H22FN3O5S — CID 59457665

About tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59457665) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59457665
• Molecular Formula: C23H22FN3O5S
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.13
• IUPAC Name: tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)CC1
• InChI: InChI=1S/C23H22FN3O5S/c1-23(2,3)32-22(28)26-10-7-14(8-11-26)20-13-17-21(33-20)19(6-9-25-17)31-18-5-4-15(27(29)30)12-16(18)24/h4-7,9,12-13H,8,10-11H2,1-3H3
• InChIKey: MWSHIVSABGJORP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 94.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59457665) is tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)CC1.

What is the InChIKey of tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is MWSHIVSABGJORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-23(2,3)32-22(28)26-10-7-14(8-11-26)20-13-17-21(33-20)19(6-9-25-17)31-18-5-4-15(27(29)30)12-16(18)24/h4-7,9,12-13H,8,10-11H2,1-3H3.

What are the key properties of tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59457665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).