1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one

C104H92Cl6F8N6O8S6 — CID 165094050

About 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one

1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 165094050) has the molecular formula C104H92Cl6F8N6O8S6 and a molecular weight of 2111.02 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one
• PubChem CID: 165094050
• Molecular Formula: C104H92Cl6F8N6O8S6
• Molecular Weight: 2111.02 g/mol
• Exact Mass: 2106.33
• IUPAC Name: 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one
• SMILES: C=C(F)C(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2C)C1.C=C(F)C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2C)C1.Cc1ccccc1[C@@H]1CN(C(=O)/C=C/C(F)(F)F)Cc2sc(Cl)cc21.Cc1ccccc1[C@@H]1CN(C(=O)[C@@H]2CO2)Cc2sc(Cl)cc21.Cc1ccccc1[C@H]1CN(C(=O)/C=C/C(F)(F)F)Cc2sc(Cl)cc21.Cc1ccccc1[C@H]1CN(C(=O)[C@@H]2CO2)Cc2sc(Cl)cc21
• InChI: InChI=1S/2C18H15ClF3NOS.2C17H15ClFNOS.2C17H16ClNO2S/c2*1-11-4-2-3-5-12(11)14-9-23(17(24)6-7-18(20,21)22)10-15-13(14)8-16(19)25-15;2*1-10-5-3-4-6-12(10)14-8-20(17(21)11(2)19)9-15-13(14)7-16(18)22-15;2*1-10-4-2-3-5-11(10)13-7-19(17(20)14-9-21-14)8-15-12(13)6-16(18)22-15/h2*2-8,14H,9-10H2,1H3;2*3-7,14H,2,8-9H2,1H3;2*2-6,13-14H,7-9H2,1H3/b2*7-6+;;;;/t4*14-;13-,14+;13-,14-/m101010/s1
• InChIKey: XEWWOXLJKKMNCX-KBFZHIMMSA-N
• XLogP: 27.11
• TPSA: 146.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.02
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one?

The IUPAC name of 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one (CID 165094050) is 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one.

What is the SMILES notation for 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one is C=C(F)C(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2C)C1.C=C(F)C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2C)C1.Cc1ccccc1[C@@H]1CN(C(=O)/C=C/C(F)(F)F)Cc2sc(Cl)cc21.Cc1ccccc1[C@@H]1CN(C(=O)[C@@H]2CO2)Cc2sc(Cl)cc21.Cc1ccccc1[C@H]1CN(C(=O)/C=C/C(F)(F)F)Cc2sc(Cl)cc21.Cc1ccccc1[C@H]1CN(C(=O)[C@@H]2CO2)Cc2sc(Cl)cc21.

What is the InChIKey of 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one?

The InChIKey is XEWWOXLJKKMNCX-KBFZHIMMSA-N. The full InChI is InChI=1S/2C18H15ClF3NOS.2C17H15ClFNOS.2C17H16ClNO2S/c2*1-11-4-2-3-5-12(11)14-9-23(17(24)6-7-18(20,21)22)10-15-13(14)8-16(19)25-15;2*1-10-5-3-4-6-12(10)14-8-20(17(21)11(2)19)9-15-13(14)7-16(18)22-15;2*1-10-4-2-3-5-11(10)13-7-19(17(20)14-9-21-14)8-15-12(13)6-16(18)22-15/h2*2-8,14H,9-10H2,1H3;2*3-7,14H,2,8-9H2,1H3;2*2-6,13-14H,7-9H2,1H3/b2*7-6+;;;;/t4*14-;13-,14+;13-,14-/m101010/s1.

What are the key properties of 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one?

1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 2111.02 g/mol, XLogP of 27.11, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one;[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-[(2S)-oxiran-2-yl]methanone;(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 165094050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).