N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide

C39H36F2N2O4S — CID 161047040

About N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide

N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide (PubChem CID 161047040) has the molecular formula C39H36F2N2O4S and a molecular weight of 666.79 g/mol. Its IUPAC name is N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide
• PubChem CID: 161047040
• Molecular Formula: C39H36F2N2O4S
• Molecular Weight: 666.79 g/mol
• Exact Mass: 666.24
• IUPAC Name: N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide
• SMILES: CCC(C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)cc1)C(C)=O
• InChI: InChI=1S/C39H36F2N2O4S/c1-4-24(2)43(25(3)44)23-27-5-10-29(11-6-27)35-22-32-38(48-35)34(15-18-42-32)47-33-14-9-28(19-31(33)41)21-37(46)39(16-17-39)36(45)20-26-7-12-30(40)13-8-26/h5-15,18-19,22,24H,4,16-17,20-21,23H2,1-3H3
• InChIKey: UBQCPJGCWPBJFD-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.79
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide?

The IUPAC name of N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide (CID 161047040) is N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide.

What is the SMILES notation for N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide?

The canonical SMILES for N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide is CCC(C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)cc1)C(C)=O.

What is the InChIKey of N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide?

The InChIKey is UBQCPJGCWPBJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N2O4S/c1-4-24(2)43(25(3)44)23-27-5-10-29(11-6-27)35-22-32-38(48-35)34(15-18-42-32)47-33-14-9-28(19-31(33)41)21-37(46)39(16-17-39)36(45)20-26-7-12-30(40)13-8-26/h5-15,18-19,22,24H,4,16-17,20-21,23H2,1-3H3.

What are the key properties of N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide?

N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide has a molecular weight of 666.79 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 161047040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).