ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C25H22N2O5S — CID 4577197

About ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4577197) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4577197
• Molecular Formula: C25H22N2O5S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.12
• IUPAC Name: ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CCN(C)C2
• InChI: InChI=1S/C25H22N2O5S/c1-3-31-25(30)21-16-10-11-27(2)13-20(16)33-23(21)26-22(28)18-12-17-15-7-5-4-6-14(15)8-9-19(17)32-24(18)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,26,28)
• InChIKey: SXZQGLOWBORVSN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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 ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4577197) is ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CCN(C)C2.

What is the InChIKey of ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is SXZQGLOWBORVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-3-31-25(30)21-16-10-11-27(2)13-20(16)33-23(21)26-22(28)18-12-17-15-7-5-4-6-14(15)8-9-19(17)32-24(18)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,26,28).

What are the key properties of ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4577197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).