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

C24H22F3N3OS — CID 169069614

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

1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 169069614) has the molecular formula C24H22F3N3OS and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 169069614
• Molecular Formula: C24H22F3N3OS
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.14
• IUPAC Name: 1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(C=C)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1
• InChI: InChI=1S/C24H22F3N3OS/c1-4-15-11-18-19(12-29(22(31)5-2)14-21(18)32-15)16-9-7-8-10-17(16)20-13-30(6-3)28-23(20)24(25,26)27/h4-5,7-11,13,19H,1-2,6,12,14H2,3H3/t19-/m0/s1
• InChIKey: AIDIKBRLJZKKSO-IBGZPJMESA-N
• XLogP: 5.95
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	5.95
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-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 169069614) is 1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(C=C)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1.

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

The InChIKey is AIDIKBRLJZKKSO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F3N3OS/c1-4-15-11-18-19(12-29(22(31)5-2)14-21(18)32-15)16-9-7-8-10-17(16)20-13-30(6-3)28-23(20)24(25,26)27/h4-5,7-11,13,19H,1-2,6,12,14H2,3H3/t19-/m0/s1.

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

1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 457.52 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169069614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).