2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C30H39F3N2O2S — CID 165143489

About 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 165143489) has the molecular formula C30H39F3N2O2S and a molecular weight of 548.72 g/mol. Its IUPAC name is 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 165143489
• Molecular Formula: C30H39F3N2O2S
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.27
• IUPAC Name: 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: C/C=C(\C)C(=O)N1CCc2c(C(=O)Nc3cccc(C(F)(F)F)c3)csc2C1.CCCCCC(C)=C(C)C
• InChI: InChI=1S/C20H19F3N2O2S.C10H20/c1-3-12(2)19(27)25-8-7-15-16(11-28-17(15)10-25)18(26)24-14-6-4-5-13(9-14)20(21,22)23;1-5-6-7-8-10(4)9(2)3/h3-6,9,11H,7-8,10H2,1-2H3,(H,24,26);5-8H2,1-4H3/b12-3+
• InChIKey: AMVGQRLJEWGGBC-QXKVDVGOSA-N
• XLogP: 8.79
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 165143489) is 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is C/C=C(\C)C(=O)N1CCc2c(C(=O)Nc3cccc(C(F)(F)F)c3)csc2C1.CCCCCC(C)=C(C)C.

What is the InChIKey of 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is AMVGQRLJEWGGBC-QXKVDVGOSA-N. The full InChI is InChI=1S/C20H19F3N2O2S.C10H20/c1-3-12(2)19(27)25-8-7-15-16(11-28-17(15)10-25)18(26)24-14-6-4-5-13(9-14)20(21,22)23;1-5-6-7-8-10(4)9(2)3/h3-6,9,11H,7-8,10H2,1-2H3,(H,24,26);5-8H2,1-4H3/b12-3+;.

What are the key properties of 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 548.72 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 165143489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).