(E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one

C23H20ClF4N3OS — CID 156810565

About (E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one

(E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one (PubChem CID 156810565) has the molecular formula C23H20ClF4N3OS and a molecular weight of 497.95 g/mol. Its IUPAC name is (E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
• PubChem CID: 156810565
• Molecular Formula: C23H20ClF4N3OS
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.10
• IUPAC Name: (E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
• SMILES: CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CF)Cc3sc(Cl)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C23H20ClF4N3OS/c1-2-31-12-18(22(29-31)23(26,27)28)15-7-4-3-6-14(15)17-11-30(21(32)8-5-9-25)13-19-16(17)10-20(24)33-19/h3-8,10,12,17H,2,9,11,13H2,1H3/b8-5+/t17-/m0/s1
• InChIKey: SNPAENHKVJFFQQ-JZLODUJNSA-N
• XLogP: 6.30
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one (CID 156810565) is (E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one.

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

The canonical SMILES for (E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CF)Cc3sc(Cl)cc32)c(C(F)(F)F)n1.

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

The InChIKey is SNPAENHKVJFFQQ-JZLODUJNSA-N. The full InChI is InChI=1S/C23H20ClF4N3OS/c1-2-31-12-18(22(29-31)23(26,27)28)15-7-4-3-6-14(15)17-11-30(21(32)8-5-9-25)13-19-16(17)10-20(24)33-19/h3-8,10,12,17H,2,9,11,13H2,1H3/b8-5+/t17-/m0/s1.

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

(E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one has a molecular weight of 497.95 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 156810565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).