(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-(dimethylamino)but-2-en-1-one

C25H26ClF3N4OS — CID 166491160

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-(dimethylamino)but-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-(dimethylamino)but-2-en-1-one (PubChem CID 166491160) has the molecular formula C25H26ClF3N4OS and a molecular weight of 523.02 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-(dimethylamino)but-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-(dimethylamino)but-2-en-1-one
• PubChem CID: 166491160
• Molecular Formula: C25H26ClF3N4OS
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.15
• 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-(dimethylamino)but-2-en-1-one
• SMILES: CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(Cl)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C25H26ClF3N4OS/c1-4-33-14-20(24(30-33)25(27,28)29)17-9-6-5-8-16(17)19-13-32(23(34)10-7-11-31(2)3)15-21-18(19)12-22(26)35-21/h5-10,12,14,19H,4,11,13,15H2,1-3H3/b10-7+/t19-/m0/s1
• InChIKey: HNNNCVSDVUORAO-VQFGERMISA-N
• XLogP: 5.90
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.02
LogP ≤ 5	5.90
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-[(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-(dimethylamino)but-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-(dimethylamino)but-2-en-1-one (CID 166491160) 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-(dimethylamino)but-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-(dimethylamino)but-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-(dimethylamino)but-2-en-1-one is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)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-(dimethylamino)but-2-en-1-one?

The InChIKey is HNNNCVSDVUORAO-VQFGERMISA-N. The full InChI is InChI=1S/C25H26ClF3N4OS/c1-4-33-14-20(24(30-33)25(27,28)29)17-9-6-5-8-16(17)19-13-32(23(34)10-7-11-31(2)3)15-21-18(19)12-22(26)35-21/h5-10,12,14,19H,4,11,13,15H2,1-3H3/b10-7+/t19-/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-(dimethylamino)but-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-(dimethylamino)but-2-en-1-one has a molecular weight of 523.02 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 166491160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).