5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one

C35H32F2N2O3S2 — CID 148984406

About 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one

5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one (PubChem CID 148984406) has the molecular formula C35H32F2N2O3S2 and a molecular weight of 630.78 g/mol. Its IUPAC name is 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one
• PubChem CID: 148984406
• Molecular Formula: C35H32F2N2O3S2
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.18
• IUPAC Name: 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one
• SMILES: COC[C@H](C)NCc1cccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c1
• InChI: InChI=1S/C35H32F2N2O3S2/c1-22(21-41-2)39-20-25-4-3-5-26(14-25)34-19-31-35(44-34)33(12-13-38-31)42-32-11-8-24(17-30(32)37)16-29(43)18-28(40)15-23-6-9-27(36)10-7-23/h3-14,17,19,22,39H,15-16,18,20-21H2,1-2H3/t22-/m0/s1
• InChIKey: PWJOZJLKRKFPNK-QFIPXVFZSA-N
• XLogP: 8.27
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

The IUPAC name of 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one (CID 148984406) is 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one.

What is the SMILES notation for 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

The canonical SMILES for 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one is COC[C@H](C)NCc1cccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c1.

What is the InChIKey of 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

The InChIKey is PWJOZJLKRKFPNK-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H32F2N2O3S2/c1-22(21-41-2)39-20-25-4-3-5-26(14-25)34-19-31-35(44-34)33(12-13-38-31)42-32-11-8-24(17-30(32)37)16-29(43)18-28(40)15-23-6-9-27(36)10-7-23/h3-14,17,19,22,39H,15-16,18,20-21H2,1-2H3/t22-/m0/s1.

What are the key properties of 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one has a molecular weight of 630.78 g/mol, XLogP of 8.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[2-[3-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 148984406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).