tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

C40H39F2N3O6S — CID 159925498

About tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 159925498) has the molecular formula C40H39F2N3O6S and a molecular weight of 727.83 g/mol. Its IUPAC name is tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 159925498
• Molecular Formula: C40H39F2N3O6S
• Molecular Weight: 727.83 g/mol
• Exact Mass: 727.25
• IUPAC Name: tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H39F2N3O6S/c1-39(2,3)51-38(48)45(17-18-49-4)24-27-7-11-30(44-23-27)34-22-31-37(52-34)33(13-16-43-31)50-32-12-8-26(19-29(32)42)21-36(47)40(14-15-40)35(46)20-25-5-9-28(41)10-6-25/h5-13,16,19,22-23H,14-15,17-18,20-21,24H2,1-4H3
• InChIKey: LLBRZCVRWMMIPX-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 107.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.83
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (CID 159925498) is tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The InChIKey is LLBRZCVRWMMIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N3O6S/c1-39(2,3)51-38(48)45(17-18-49-4)24-27-7-11-30(44-23-27)34-22-31-37(52-34)33(13-16-43-31)50-32-12-8-26(19-29(32)42)21-36(47)40(14-15-40)35(46)20-25-5-9-28(41)10-6-25/h5-13,16,19,22-23H,14-15,17-18,20-21,24H2,1-4H3.

What are the key properties of tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 727.83 g/mol, XLogP of 8.52, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 159925498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).