methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate

C24H24F2N4OS2 — CID 154953225

About methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate

methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate (PubChem CID 154953225) has the molecular formula C24H24F2N4OS2 and a molecular weight of 486.61 g/mol. Its IUPAC name is methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate.

Molecular Properties

• Compound Name: methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate
• PubChem CID: 154953225
• Molecular Formula: C24H24F2N4OS2
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.14
• IUPAC Name: methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate
• SMILES: CS/C=N/c1ccc(F)c(Nc2ccnc3sc(C4=CCN(C)C45CCOCC5)cc23)c1F
• InChI: InChI=1S/C24H24F2N4OS2/c1-30-10-6-16(24(30)7-11-31-12-8-24)20-13-15-18(5-9-27-23(15)33-20)29-22-17(25)3-4-19(21(22)26)28-14-32-2/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,27,29)/b28-14+
• InChIKey: NDLPFNRFVDSLND-CCVNUDIWSA-N
• XLogP: 6.22
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate?

The IUPAC name of methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate (CID 154953225) is methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate.

What is the SMILES notation for methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate?

The canonical SMILES for methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate is CS/C=N/c1ccc(F)c(Nc2ccnc3sc(C4=CCN(C)C45CCOCC5)cc23)c1F.

What is the InChIKey of methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate?

The InChIKey is NDLPFNRFVDSLND-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H24F2N4OS2/c1-30-10-6-16(24(30)7-11-31-12-8-24)20-13-15-18(5-9-27-23(15)33-20)29-22-17(25)3-4-19(21(22)26)28-14-32-2/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,27,29)/b28-14+.

What are the key properties of methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate?

methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate has a molecular weight of 486.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2,4-difluoro-3-[[2-(1-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]phenyl]methanimidothioate is sourced from PubChem (CID 154953225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).