1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone

C36H33FN2O5S2 — CID 158172986

About 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone

1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (PubChem CID 158172986) has the molecular formula C36H33FN2O5S2 and a molecular weight of 656.80 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
• PubChem CID: 158172986
• Molecular Formula: C36H33FN2O5S2
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.18
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
• SMILES: CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)cc1
• InChI: InChI=1S/C36H33FN2O5S2/c1-46(42,43)18-17-38-23-25-7-10-27(11-8-25)32-22-29-35(45-32)31(13-16-39-29)44-30-12-9-26(19-28(30)37)21-34(41)36(14-15-36)33(40)20-24-5-3-2-4-6-24/h2-13,16,19,22,38H,14-15,17-18,20-21,23H2,1H3
• InChIKey: FXRKJIOWMXACHV-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?

The IUPAC name of 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (CID 158172986) is 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone.

What is the SMILES notation for 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?

The canonical SMILES for 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)cc1.

What is the InChIKey of 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?

The InChIKey is FXRKJIOWMXACHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O5S2/c1-46(42,43)18-17-38-23-25-7-10-27(11-8-25)32-22-29-35(45-32)31(13-16-39-29)44-30-12-9-26(19-28(30)37)21-34(41)36(14-15-36)33(40)20-24-5-3-2-4-6-24/h2-13,16,19,22,38H,14-15,17-18,20-21,23H2,1H3.

What are the key properties of 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?

1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone has a molecular weight of 656.80 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is sourced from PubChem (CID 158172986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).