N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C32H28F2N4O4S — CID 16718497

About N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 16718497) has the molecular formula C32H28F2N4O4S and a molecular weight of 602.66 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 16718497
• Molecular Formula: C32H28F2N4O4S
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.18
• IUPAC Name: N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)cc1
• InChI: InChI=1S/C32H28F2N4O4S/c1-41-15-14-35-19-21-2-6-22(7-3-21)29-18-26-31(43-29)28(12-13-36-26)42-27-11-10-24(17-25(27)34)37-32(40)38-30(39)16-20-4-8-23(33)9-5-20/h2-13,17-18,35H,14-16,19H2,1H3,(H2,37,38,39,40)
• InChIKey: WTLMAINBSQDIMD-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 16718497) is N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)cc1.

What is the InChIKey of N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is WTLMAINBSQDIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O4S/c1-41-15-14-35-19-21-2-6-22(7-3-21)29-18-26-31(43-29)28(12-13-36-26)42-27-11-10-24(17-25(27)34)37-32(40)38-30(39)16-20-4-8-23(33)9-5-20/h2-13,17-18,35H,14-16,19H2,1H3,(H2,37,38,39,40).

What are the key properties of N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 602.66 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16718497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).