ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

C23H23NO6S — CID 19465611

About ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19465611) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 19465611
• Molecular Formula: C23H23NO6S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.12
• IUPAC Name: ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(COc3cccc(C)c3)o2)sc(C(C)=O)c1C
• InChI: InChI=1S/C23H23NO6S/c1-5-28-23(27)19-14(3)20(15(4)25)31-22(19)24-21(26)18-10-9-17(30-18)12-29-16-8-6-7-13(2)11-16/h6-11H,5,12H2,1-4H3,(H,24,26)
• InChIKey: RYGALYFTBYYTTC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (CID 19465611) is ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(COc3cccc(C)c3)o2)sc(C(C)=O)c1C.

What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is RYGALYFTBYYTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-5-28-23(27)19-14(3)20(15(4)25)31-22(19)24-21(26)18-10-9-17(30-18)12-29-16-8-6-7-13(2)11-16/h6-11H,5,12H2,1-4H3,(H,24,26).

What are the key properties of ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19465611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).