ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate

C28H21NO5S — CID 19132763

About ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate

ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19132763) has the molecular formula C28H21NO5S and a molecular weight of 483.55 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19132763
• Molecular Formula: C28H21NO5S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.11
• IUPAC Name: ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc(C)c1-c1ccccc1
• InChI: InChI=1S/C28H21NO5S/c1-3-33-28(32)24-23(18-10-5-4-6-11-18)16(2)35-26(24)29-25(30)21-15-20-19-12-8-7-9-17(19)13-14-22(20)34-27(21)31/h4-15H,3H2,1-2H3,(H,29,30)
• InChIKey: TXOJZWOQFOLUAK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 85.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'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 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate (CID 19132763) is ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc(C)c1-c1ccccc1.

What is the InChIKey of ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?

The InChIKey is TXOJZWOQFOLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO5S/c1-3-33-28(32)24-23(18-10-5-4-6-11-18)16(2)35-26(24)29-25(30)21-15-20-19-12-8-7-9-17(19)13-14-22(20)34-27(21)31/h4-15H,3H2,1-2H3,(H,29,30).

What are the key properties of ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?

ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19132763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).