3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

C27H28F3N3O6S — CID 66892168

About 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66892168) has the molecular formula C27H28F3N3O6S and a molecular weight of 579.60 g/mol. Its IUPAC name is 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66892168
• Molecular Formula: C27H28F3N3O6S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.17
• IUPAC Name: 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1c(C(=O)NCCCOC(C)C)sc2c1c(=O)n(Cc1ccccn1)c1ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27N3O4S.C2HF3O2/c1-16(2)32-14-8-13-27-24(29)23-21(31-3)20-22(33-23)18-10-4-5-11-19(18)28(25(20)30)15-17-9-6-7-12-26-17;3-2(4,5)1(6)7/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,27,29);(H,6,7)
• InChIKey: MVCZKZFSULLYNN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.85
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 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66892168) is 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is COc1c(C(=O)NCCCOC(C)C)sc2c1c(=O)n(Cc1ccccn1)c1ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MVCZKZFSULLYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S.C2HF3O2/c1-16(2)32-14-8-13-27-24(29)23-21(31-3)20-22(33-23)18-10-4-5-11-19(18)28(25(20)30)15-17-9-6-7-12-26-17;3-2(4,5)1(6)7/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,27,29);(H,6,7).

What are the key properties of 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?

3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.60 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66892168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).