tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate

C32H38FN3O5S — CID 58207719

About tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate

tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate (PubChem CID 58207719) has the molecular formula C32H38FN3O5S and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate
• PubChem CID: 58207719
• Molecular Formula: C32H38FN3O5S
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.25
• IUPAC Name: tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate
• SMILES: CCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H38FN3O5S/c1-5-15-38-17-18-39-16-14-36(31(37)41-32(2,3)4)21-22-6-8-23(9-7-22)29-20-26-30(42-29)28(12-13-35-26)40-27-11-10-24(34)19-25(27)33/h6-13,19-20H,5,14-18,21,34H2,1-4H3
• InChIKey: BDOJYDVEUGOCLE-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 96.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate (CID 58207719) is tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)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-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate is CCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?

The InChIKey is BDOJYDVEUGOCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O5S/c1-5-15-38-17-18-39-16-14-36(31(37)41-32(2,3)4)21-22-6-8-23(9-7-22)29-20-26-30(42-29)28(12-13-35-26)40-27-11-10-24(34)19-25(27)33/h6-13,19-20H,5,14-18,21,34H2,1-4H3.

What are the key properties of tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate?

tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate has a molecular weight of 595.74 g/mol, XLogP of 7.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate is sourced from PubChem (CID 58207719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).