ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C25H28F4N4OS — CID 166491218

About ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491218) has the molecular formula C25H28F4N4OS and a molecular weight of 508.59 g/mol. Its IUPAC name is ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166491218
• Molecular Formula: C25H28F4N4OS
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.19
• IUPAC Name: ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: C=CC(=O)N1CCc2cc(C#N)sc2C1.CC.CC/N=C/C(=C(\N)C(F)(F)F)c1ccccc1F
• InChI: InChI=1S/C12H12F4N2.C11H10N2OS.C2H6/c1-2-18-7-9(11(17)12(14,15)16)8-5-3-4-6-10(8)13;1-2-11(14)13-4-3-8-5-9(6-12)15-10(8)7-13;1-2/h3-7H,2,17H2,1H3;2,5H,1,3-4,7H2;1-2H3/b11-9+,18-7+
• InChIKey: NRPLHMFTYDPUHW-XPERQXIHSA-N
• XLogP: 5.87
• TPSA: 82.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166491218) is ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is C=CC(=O)N1CCc2cc(C#N)sc2C1.CC.CC/N=C/C(=C(\N)C(F)(F)F)c1ccccc1F.

What is the InChIKey of ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is NRPLHMFTYDPUHW-XPERQXIHSA-N. The full InChI is InChI=1S/C12H12F4N2.C11H10N2OS.C2H6/c1-2-18-7-9(11(17)12(14,15)16)8-5-3-4-6-10(8)13;1-2-11(14)13-4-3-8-5-9(6-12)15-10(8)7-13;1-2/h3-7H,2,17H2,1H3;2,5H,1,3-4,7H2;1-2H3/b11-9+,18-7+;;.

What are the key properties of ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 508.59 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).