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]prop-2-en-1-one

C23H21ClF3N3OS — CID 156810084

About 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]prop-2-en-1-one

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]prop-2-en-1-one (PubChem CID 156810084) has the molecular formula C23H21ClF3N3OS and a molecular weight of 479.96 g/mol. Its IUPAC name is 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]prop-2-en-1-one.

Molecular Properties

• Compound Name: 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]prop-2-en-1-one
• PubChem CID: 156810084
• Molecular Formula: C23H21ClF3N3OS
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.10
• IUPAC Name: 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]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2C(c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1C
• InChI: InChI=1S/C23H21ClF3N3OS/c1-4-20(31)30-12-18-16(10-19(24)32-18)21(13(30)3)15-9-7-6-8-14(15)17-11-29(5-2)28-22(17)23(25,26)27/h4,6-11,13,21H,1,5,12H2,2-3H3
• InChIKey: OQXQYKFVBMLYCA-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	6.35
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 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]prop-2-en-1-one?

The IUPAC name of 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]prop-2-en-1-one (CID 156810084) is 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]prop-2-en-1-one.

What is the SMILES notation for 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]prop-2-en-1-one?

The canonical SMILES for 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]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2C(c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1C.

What is the InChIKey of 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]prop-2-en-1-one?

The InChIKey is OQXQYKFVBMLYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3OS/c1-4-20(31)30-12-18-16(10-19(24)32-18)21(13(30)3)15-9-7-6-8-14(15)17-11-29(5-2)28-22(17)23(25,26)27/h4,6-11,13,21H,1,5,12H2,2-3H3.

What are the key properties of 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]prop-2-en-1-one?

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]prop-2-en-1-one has a molecular weight of 479.96 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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]prop-2-en-1-one is sourced from PubChem (CID 156810084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).