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

C36H32Cl2F4N2O2S2 — CID 165016010

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

(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one (PubChem CID 165016010) has the molecular formula C36H32Cl2F4N2O2S2 and a molecular weight of 735.70 g/mol. Its IUPAC name is (E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one
• PubChem CID: 165016010
• Molecular Formula: C36H32Cl2F4N2O2S2
• Molecular Weight: 735.70 g/mol
• Exact Mass: 734.12
• IUPAC Name: (E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one
• SMILES: Cc1ccccc1[C@@H]1CN(C(=O)/C=C/C(F)F)Cc2sc(Cl)cc21.Cc1ccccc1[C@H]1CN(C(=O)/C=C/C(F)F)Cc2sc(Cl)cc21
• InChI: InChI=1S/2C18H16ClF2NOS/c2*1-11-4-2-3-5-12(11)14-9-22(18(23)7-6-17(20)21)10-15-13(14)8-16(19)24-15/h2*2-8,14,17H,9-10H2,1H3/b2*7-6+/t2*14-/m10/s1
• InChIKey: KKUQBLDJHCQCNW-JRPOYREZSA-N
• XLogP: 10.01
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.70
LogP ≤ 5	10.01
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 (E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one?

The IUPAC name of (E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one (CID 165016010) is (E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one.

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

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

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

The InChIKey is KKUQBLDJHCQCNW-JRPOYREZSA-N. The full InChI is InChI=1S/2C18H16ClF2NOS/c2*1-11-4-2-3-5-12(11)14-9-22(18(23)7-6-17(20)21)10-15-13(14)8-16(19)24-15/h2*2-8,14,17H,9-10H2,1H3/b2*7-6+/t2*14-/m10/s1.

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

(E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one has a molecular weight of 735.70 g/mol, XLogP of 10.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4,4-difluorobut-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-difluorobut-2-en-1-one is sourced from PubChem (CID 165016010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).