tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C23H24F2N4O3S — CID 169136436

About tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 169136436) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 169136436
• Molecular Formula: C23H24F2N4O3S
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.15
• IUPAC Name: tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC1Cn2nc(-c3[nH]c(=O)c4ccsc4c3C=C(F)/C=C/F)cc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H24F2N4O3S/c1-13-11-29-15(12-28(13)22(31)32-23(2,3)4)10-18(27-29)19-17(9-14(25)5-7-24)20-16(6-8-33-20)21(30)26-19/h5-10,13H,11-12H2,1-4H3,(H,26,30)/b7-5+,14-9?
• InChIKey: VBXXLGUMKNDAKZ-XJJKTUPUSA-N
• XLogP: 5.39
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 169136436) is tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC1Cn2nc(-c3[nH]c(=O)c4ccsc4c3C=C(F)/C=C/F)cc2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is VBXXLGUMKNDAKZ-XJJKTUPUSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-13-11-29-15(12-28(13)22(31)32-23(2,3)4)10-18(27-29)19-17(9-14(25)5-7-24)20-16(6-8-33-20)21(30)26-19/h5-10,13H,11-12H2,1-4H3,(H,26,30)/b7-5+,14-9?.

What are the key properties of tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 169136436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).