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

C23H20ClF4N3OS — CID 166675779

About 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal

2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal (PubChem CID 166675779) has the molecular formula C23H20ClF4N3OS and a molecular weight of 497.95 g/mol. Its IUPAC name is 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal.

Molecular Properties

• Compound Name: 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal
• PubChem CID: 166675779
• Molecular Formula: C23H20ClF4N3OS
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.10
• IUPAC Name: 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal
• SMILES: C=C(C=O)CN1Cc2sc(Cl)cc2[C@H](c2cccc(F)c2-c2cn(CC)nc2C(F)(F)F)C1
• InChI: InChI=1S/C23H20ClF4N3OS/c1-3-31-10-17(22(29-31)23(26,27)28)21-14(5-4-6-18(21)25)16-9-30(8-13(2)12-32)11-19-15(16)7-20(24)33-19/h4-7,10,12,16H,2-3,8-9,11H2,1H3/t16-/m0/s1
• InChIKey: MGUVLTVNIQXSSA-INIZCTEOSA-N
• XLogP: 6.15
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal?

The IUPAC name of 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal (CID 166675779) is 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal.

What is the SMILES notation for 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal?

The canonical SMILES for 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal is C=C(C=O)CN1Cc2sc(Cl)cc2[C@H](c2cccc(F)c2-c2cn(CC)nc2C(F)(F)F)C1.

What is the InChIKey of 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal?

The InChIKey is MGUVLTVNIQXSSA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClF4N3OS/c1-3-31-10-17(22(29-31)23(26,27)28)21-14(5-4-6-18(21)25)16-9-30(8-13(2)12-32)11-19-15(16)7-20(24)33-19/h4-7,10,12,16H,2-3,8-9,11H2,1H3/t16-/m0/s1.

What are the key properties of 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal?

2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal has a molecular weight of 497.95 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal is sourced from PubChem (CID 166675779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).