(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole

C28H32ClF3N4OS — CID 156810428

About (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole

(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 156810428) has the molecular formula C28H32ClF3N4OS and a molecular weight of 565.11 g/mol. Its IUPAC name is (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole
• PubChem CID: 156810428
• Molecular Formula: C28H32ClF3N4OS
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.19
• IUPAC Name: (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole
• SMILES: CCn1cc(-c2ccccc2)c(C(F)(F)F)n1.O=C(/C=C/CN1CCCCC1)N1CCc2cc(Cl)sc2C1
• InChI: InChI=1S/C16H21ClN2OS.C12H11F3N2/c17-15-11-13-6-10-19(12-14(13)21-15)16(20)5-4-9-18-7-2-1-3-8-18;1-2-17-8-10(9-6-4-3-5-7-9)11(16-17)12(13,14)15/h4-5,11H,1-3,6-10,12H2;3-8H,2H2,1H3/b5-4+
• InChIKey: SXIOZQSGBVSNIV-FXRZFVDSSA-N
• XLogP: 6.92
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole?

The IUPAC name of (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole (CID 156810428) is (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole.

What is the SMILES notation for (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole?

The canonical SMILES for (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole is CCn1cc(-c2ccccc2)c(C(F)(F)F)n1.O=C(/C=C/CN1CCCCC1)N1CCc2cc(Cl)sc2C1.

What is the InChIKey of (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole?

The InChIKey is SXIOZQSGBVSNIV-FXRZFVDSSA-N. The full InChI is InChI=1S/C16H21ClN2OS.C12H11F3N2/c17-15-11-13-6-10-19(12-14(13)21-15)16(20)5-4-9-18-7-2-1-3-8-18;1-2-17-8-10(9-6-4-3-5-7-9)11(16-17)12(13,14)15/h4-5,11H,1-3,6-10,12H2;3-8H,2H2,1H3/b5-4+;.

What are the key properties of (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole?

(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 565.11 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 156810428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).