N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

C25H30F3N3O6S — CID 66892596

About N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66892596) has the molecular formula C25H30F3N3O6S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66892596
• Molecular Formula: C25H30F3N3O6S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCNC(=O)c1sc2c(c1OCCN1CCOCC1)c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29N3O4S.C2HF3O2/c1-3-4-9-24-22(27)21-19(30-15-12-26-10-13-29-14-11-26)18-20(31-21)16-7-5-6-8-17(16)25(2)23(18)28;3-2(4,5)1(6)7/h5-8H,3-4,9-15H2,1-2H3,(H,24,27);(H,6,7)
• InChIKey: UAOSWXFQDMPUKG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66892596) is N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)c1sc2c(c1OCCN1CCOCC1)c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UAOSWXFQDMPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S.C2HF3O2/c1-3-4-9-24-22(27)21-19(30-15-12-26-10-13-29-14-11-26)18-20(31-21)16-7-5-6-8-17(16)25(2)23(18)28;3-2(4,5)1(6)7/h5-8H,3-4,9-15H2,1-2H3,(H,24,27);(H,6,7).

What are the key properties of N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?

N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66892596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).