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

C26H28ClF3N4OS — CID 156810319

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

(E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 156810319) has the molecular formula C26H28ClF3N4OS and a molecular weight of 537.05 g/mol. Its IUPAC name is (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 156810319
• Molecular Formula: C26H28ClF3N4OS
• Molecular Weight: 537.05 g/mol
• Exact Mass: 536.16
• IUPAC Name: (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CCn1cc(-c2ccccc2C2c3cc(Cl)sc3CN(C(=O)/C=C/CN(C)C)C2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C26H28ClF3N4OS/c1-5-33-14-20(25(31-33)26(28,29)30)17-9-6-7-10-18(17)24-16(2)34(23(35)11-8-12-32(3)4)15-21-19(24)13-22(27)36-21/h6-11,13-14,16,24H,5,12,15H2,1-4H3/b11-8+
• InChIKey: MHLYVCAFQJRDHY-DHZHZOJOSA-N
• XLogP: 6.28
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.05
LogP ≤ 5	6.28
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-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one (CID 156810319) is (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-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-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one is CCn1cc(-c2ccccc2C2c3cc(Cl)sc3CN(C(=O)/C=C/CN(C)C)C2C)c(C(F)(F)F)n1.

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

The InChIKey is MHLYVCAFQJRDHY-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H28ClF3N4OS/c1-5-33-14-20(25(31-33)26(28,29)30)17-9-6-7-10-18(17)24-16(2)34(23(35)11-8-12-32(3)4)15-21-19(24)13-22(27)36-21/h6-11,13-14,16,24H,5,12,15H2,1-4H3/b11-8+.

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

(E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 537.05 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 156810319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).