tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate

C39H44FN3O7S — CID 58207658

About tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate

tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate (PubChem CID 58207658) has the molecular formula C39H44FN3O7S and a molecular weight of 717.86 g/mol. Its IUPAC name is tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate
• PubChem CID: 58207658
• Molecular Formula: C39H44FN3O7S
• Molecular Weight: 717.86 g/mol
• Exact Mass: 717.29
• IUPAC Name: tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate
• SMILES: CCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C)on5)cc4F)c3s2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H44FN3O7S/c1-6-16-46-18-19-47-17-15-43(38(45)49-39(3,4)5)25-27-7-10-29(11-8-27)36-24-33-37(51-36)35(13-14-41-33)48-34-12-9-28(22-32(34)40)21-31(44)23-30-20-26(2)50-42-30/h7-14,20,22,24H,6,15-19,21,23,25H2,1-5H3
• InChIKey: WSWLJPWMKQEFKD-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 113.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.86
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate (CID 58207658) is tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate is CCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C)on5)cc4F)c3s2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?

The InChIKey is WSWLJPWMKQEFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN3O7S/c1-6-16-46-18-19-47-17-15-43(38(45)49-39(3,4)5)25-27-7-10-29(11-8-27)36-24-33-37(51-36)35(13-14-41-33)48-34-12-9-28(22-32(34)40)21-31(44)23-30-20-26(2)50-42-30/h7-14,20,22,24H,6,15-19,21,23,25H2,1-5H3.

What are the key properties of tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?

tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate has a molecular weight of 717.86 g/mol, XLogP of 8.73, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate is sourced from PubChem (CID 58207658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).