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

C35H40FN3O5S — CID 58207697

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

tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate (PubChem CID 58207697) has the molecular formula C35H40FN3O5S and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate
• PubChem CID: 58207697
• Molecular Formula: C35H40FN3O5S
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.27
• IUPAC Name: tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate
• SMILES: CCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H40FN3O5S/c1-5-15-42-16-14-39(34(41)44-35(2,3)4)22-25-8-10-28(38-21-25)32-20-29-33(45-32)31(12-13-37-29)43-30-11-9-24(19-27(30)36)18-26(40)17-23-6-7-23/h8-13,19-21,23H,5-7,14-18,22H2,1-4H3
• InChIKey: KGBJSGHENGYJAV-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate (CID 58207697) is tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate.

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

The canonical SMILES for tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate is CCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.

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

The InChIKey is KGBJSGHENGYJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN3O5S/c1-5-15-42-16-14-39(34(41)44-35(2,3)4)22-25-8-10-28(38-21-25)32-20-29-33(45-32)31(12-13-37-29)43-30-11-9-24(19-27(30)36)18-26(40)17-23-6-7-23/h8-13,19-21,23H,5-7,14-18,22H2,1-4H3.

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

tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate has a molecular weight of 633.79 g/mol, XLogP of 8.37, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-propoxyethyl)carbamate is sourced from PubChem (CID 58207697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).