(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C28H16F3NO4S2 — CID 2421046

About (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2421046) has the molecular formula C28H16F3NO4S2 and a molecular weight of 551.57 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 2421046
• Molecular Formula: C28H16F3NO4S2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.05
• IUPAC Name: (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
• SMILES: Cc1c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C28H16F3NO4S2/c1-14-23-18(28(29,30)31)12-19(21-7-4-10-37-21)32-26(23)38-25(14)27(34)35-13-16-11-22(33)36-20-9-8-15-5-2-3-6-17(15)24(16)20/h2-12H,13H2,1H3
• InChIKey: LHASBQZYKNCSLF-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 2421046) is (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is Cc1c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.

What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is LHASBQZYKNCSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F3NO4S2/c1-14-23-18(28(29,30)31)12-19(21-7-4-10-37-21)32-26(23)38-25(14)27(34)35-13-16-11-22(33)36-20-9-8-15-5-2-3-6-17(15)24(16)20/h2-12H,13H2,1H3.

What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 551.57 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2421046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).