[4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

C26H25N3O8S — CID 19661457

About [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 19661457) has the molecular formula C26H25N3O8S and a molecular weight of 539.57 g/mol. Its IUPAC name is [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
• PubChem CID: 19661457
• Molecular Formula: C26H25N3O8S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.14
• IUPAC Name: [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)sc2c1CCCC2
• InChI: InChI=1S/C26H25N3O8S/c1-3-35-26(33)21-16-7-4-5-9-20(16)38-24(21)28-22(30)23(31)29-27-14-15-10-11-17(19(13-15)34-2)37-25(32)18-8-6-12-36-18/h6,8,10-14H,3-5,7,9H2,1-2H3,(H,28,30)(H,29,31)/b27-14+
• InChIKey: FSRNBZBZHLZGKK-MZJWZYIUSA-N
• XLogP: 3.71
• TPSA: 145.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The IUPAC name of [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 19661457) is [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The canonical SMILES for [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)sc2c1CCCC2.

What is the InChIKey of [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The InChIKey is FSRNBZBZHLZGKK-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H25N3O8S/c1-3-35-26(33)21-16-7-4-5-9-20(16)38-24(21)28-22(30)23(31)29-27-14-15-10-11-17(19(13-15)34-2)37-25(32)18-8-6-12-36-18/h6,8,10-14H,3-5,7,9H2,1-2H3,(H,28,30)(H,29,31)/b27-14+.

What are the key properties of [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

[4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 539.57 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 19661457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).