tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate

C34H38FN3O4S — CID 158680276

About tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate

tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate (PubChem CID 158680276) has the molecular formula C34H38FN3O4S and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate
• PubChem CID: 158680276
• Molecular Formula: C34H38FN3O4S
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.26
• IUPAC Name: tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate
• SMILES: CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CCC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H38FN3O4S/c1-5-15-38(33(40)42-34(2,3)4)21-24-9-11-27(37-20-24)31-19-28-32(43-31)30(13-14-36-28)41-29-12-10-23(18-26(29)35)17-25(39)16-22-7-6-8-22/h9-14,18-20,22H,5-8,15-17,21H2,1-4H3
• InChIKey: IYXNHMMAVSGBTR-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate (CID 158680276) is tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CCC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate?

The InChIKey is IYXNHMMAVSGBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O4S/c1-5-15-38(33(40)42-34(2,3)4)21-24-9-11-27(37-20-24)31-19-28-32(43-31)30(13-14-36-28)41-29-12-10-23(18-26(29)35)17-25(39)16-22-7-6-8-22/h9-14,18-20,22H,5-8,15-17,21H2,1-4H3.

What are the key properties of tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate?

tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate has a molecular weight of 603.76 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate is sourced from PubChem (CID 158680276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).