(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one

C25H22ClF2NOS — CID 155141108

About (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-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-difluoro-4-(2-methylphenyl)but-2-en-1-one (PubChem CID 155141108) has the molecular formula C25H22ClF2NOS and a molecular weight of 457.97 g/mol. Its IUPAC name is (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one
• PubChem CID: 155141108
• Molecular Formula: C25H22ClF2NOS
• Molecular Weight: 457.97 g/mol
• Exact Mass: 457.11
• IUPAC Name: (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one
• SMILES: Cc1ccccc1[C@@H]1CN(C(=O)/C=C/C(F)(F)c2ccccc2C)Cc2sc(Cl)cc21
• InChI: InChI=1S/C25H22ClF2NOS/c1-16-7-3-5-9-18(16)20-14-29(15-22-19(20)13-23(26)31-22)24(30)11-12-25(27,28)21-10-6-4-8-17(21)2/h3-13,20H,14-15H2,1-2H3/b12-11+/t20-/m0/s1
• InChIKey: DHPUZSJEJNPURI-SGWGQVFISA-N
• XLogP: 6.84
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.97
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one (CID 155141108) is (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one.

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

The canonical SMILES for (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one is Cc1ccccc1[C@@H]1CN(C(=O)/C=C/C(F)(F)c2ccccc2C)Cc2sc(Cl)cc21.

What is the InChIKey of (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one?

The InChIKey is DHPUZSJEJNPURI-SGWGQVFISA-N. The full InChI is InChI=1S/C25H22ClF2NOS/c1-16-7-3-5-9-18(16)20-14-29(15-22-19(20)13-23(26)31-22)24(30)11-12-25(27,28)21-10-6-4-8-17(21)2/h3-13,20H,14-15H2,1-2H3/b12-11+/t20-/m0/s1.

What are the key properties of (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-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-difluoro-4-(2-methylphenyl)but-2-en-1-one has a molecular weight of 457.97 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluoro-4-(2-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 155141108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).