methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

C20H15Cl2F3O3S — CID 71042696

About methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 71042696) has the molecular formula C20H15Cl2F3O3S and a molecular weight of 463.30 g/mol. Its IUPAC name is methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• PubChem CID: 71042696
• Molecular Formula: C20H15Cl2F3O3S
• Molecular Weight: 463.30 g/mol
• Exact Mass: 462.01
• IUPAC Name: methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• SMILES: COC(=O)c1sc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2c1CCCC2
• InChI: InChI=1S/C20H15Cl2F3O3S/c1-28-19(27)18-14-5-3-2-4-13(14)17(29-18)16(26)9-15(20(23,24)25)10-6-11(21)8-12(22)7-10/h6-9H,2-5H2,1H3/b15-9+
• InChIKey: PADRARULFWBPOP-OQLLNIDSSA-N
• XLogP: 6.55
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.30
LogP ≤ 5	6.55
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 methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?

The IUPAC name of methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (CID 71042696) is methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.

What is the SMILES notation for methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?

The canonical SMILES for methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is COC(=O)c1sc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2c1CCCC2.

What is the InChIKey of methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?

The InChIKey is PADRARULFWBPOP-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H15Cl2F3O3S/c1-28-19(27)18-14-5-3-2-4-13(14)17(29-18)16(26)9-15(20(23,24)25)10-6-11(21)8-12(22)7-10/h6-9H,2-5H2,1H3/b15-9+.

What are the key properties of methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?

methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 463.30 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 71042696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).