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

C21H17ClF3N3OS — CID 156810408

About 1-[(4S)-2-chloro-4-[2-[1-methyl-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-chloro-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810408) has the molecular formula C21H17ClF3N3OS and a molecular weight of 451.90 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-[1-methyl-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-chloro-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810408
• Molecular Formula: C21H17ClF3N3OS
• Molecular Weight: 451.90 g/mol
• Exact Mass: 451.07
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-[1-methyl-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(Cl)cc2[C@H](c2ccccc2-c2cn(C)nc2C(F)(F)F)C1
• InChI: InChI=1S/C21H17ClF3N3OS/c1-3-19(29)28-10-15(14-8-18(22)30-17(14)11-28)12-6-4-5-7-13(12)16-9-27(2)26-20(16)21(23,24)25/h3-9,15H,1,10-11H2,2H3/t15-/m0/s1
• InChIKey: XCOPSMZZUNGURQ-HNNXBMFYSA-N
• XLogP: 5.48
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.90
LogP ≤ 5	5.48
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-chloro-4-[2-[1-methyl-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-chloro-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810408) is 1-[(4S)-2-chloro-4-[2-[1-methyl-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-chloro-4-[2-[1-methyl-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-chloro-4-[2-[1-methyl-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(Cl)cc2[C@H](c2ccccc2-c2cn(C)nc2C(F)(F)F)C1.

What is the InChIKey of 1-[(4S)-2-chloro-4-[2-[1-methyl-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 XCOPSMZZUNGURQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17ClF3N3OS/c1-3-19(29)28-10-15(14-8-18(22)30-17(14)11-28)12-6-4-5-7-13(12)16-9-27(2)26-20(16)21(23,24)25/h3-9,15H,1,10-11H2,2H3/t15-/m0/s1.

What are the key properties of 1-[(4S)-2-chloro-4-[2-[1-methyl-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-chloro-4-[2-[1-methyl-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 451.90 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-chloro-4-[2-[1-methyl-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 156810408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).