[[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate

C28H22F4N6O5S4 — CID 87228991

About [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate

[[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 87228991) has the molecular formula C28H22F4N6O5S4 and a molecular weight of 726.78 g/mol. Its IUPAC name is [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 87228991
• Molecular Formula: C28H22F4N6O5S4
• Molecular Weight: 726.78 g/mol
• Exact Mass: 726.05
• IUPAC Name: [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: O=C(ONS(=O)(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1)C(F)(F)F
• InChI: InChI=1S/C28H22F4N6O5S4/c29-17-1-3-18(4-2-17)42-22-13-19(46-23-5-9-33-20-8-12-44-24(20)23)14-34-25(22)36-27-35-21(15-45-27)16-6-10-38(11-7-16)47(40,41)37-43-26(39)28(30,31)32/h1-5,8-9,12-16,37H,6-7,10-11H2,(H,34,35,36)
• InChIKey: SENIHEQQNKNKBK-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.78
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate (CID 87228991) is [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate is O=C(ONS(=O)(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1)C(F)(F)F.

What is the InChIKey of [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is SENIHEQQNKNKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O5S4/c29-17-1-3-18(4-2-17)42-22-13-19(46-23-5-9-33-20-8-12-44-24(20)23)14-34-25(22)36-27-35-21(15-45-27)16-6-10-38(11-7-16)47(40,41)37-43-26(39)28(30,31)32/h1-5,8-9,12-16,37H,6-7,10-11H2,(H,34,35,36).

What are the key properties of [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate?

[[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 726.78 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87228991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).