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

C36H30Cl2F6N2O2S2 — CID 164971739

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

(E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 164971739) has the molecular formula C36H30Cl2F6N2O2S2 and a molecular weight of 771.68 g/mol. Its IUPAC name is (E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one
• PubChem CID: 164971739
• Molecular Formula: C36H30Cl2F6N2O2S2
• Molecular Weight: 771.68 g/mol
• Exact Mass: 770.10
• IUPAC Name: (E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one
• SMILES: Cc1ccccc1[C@@H]1CN(C(=O)/C=C/C(F)(F)F)Cc2cc(Cl)sc21.Cc1ccccc1[C@H]1CN(C(=O)/C=C/C(F)(F)F)Cc2cc(Cl)sc21
• InChI: InChI=1S/2C18H15ClF3NOS/c2*1-11-4-2-3-5-13(11)14-10-23(16(24)6-7-18(20,21)22)9-12-8-15(19)25-17(12)14/h2*2-8,14H,9-10H2,1H3/b2*7-6+/t2*14-/m10/s1
• InChIKey: DFFXITUGEXGAKU-JRPOYREZSA-N
• XLogP: 10.61
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.68
LogP ≤ 5	10.61
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-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one?

The IUPAC name of (E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one (CID 164971739) is (E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one.

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

The canonical SMILES for (E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one is Cc1ccccc1[C@@H]1CN(C(=O)/C=C/C(F)(F)F)Cc2cc(Cl)sc21.Cc1ccccc1[C@H]1CN(C(=O)/C=C/C(F)(F)F)Cc2cc(Cl)sc21.

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

The InChIKey is DFFXITUGEXGAKU-JRPOYREZSA-N. The full InChI is InChI=1S/2C18H15ClF3NOS/c2*1-11-4-2-3-5-13(11)14-10-23(16(24)6-7-18(20,21)22)9-12-8-15(19)25-17(12)14/h2*2-8,14H,9-10H2,1H3/b2*7-6+/t2*14-/m10/s1.

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

(E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 771.68 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(7S)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-1-[(7R)-2-chloro-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 164971739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).