methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C25H20N4O8S — CID 19661418

About methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19661418) has the molecular formula C25H20N4O8S and a molecular weight of 536.52 g/mol. Its IUPAC name is methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 19661418
• Molecular Formula: C25H20N4O8S
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.10
• IUPAC Name: methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCC2
• InChI: InChI=1S/C25H20N4O8S/c1-36-25(33)20-17-6-4-8-19(17)38-23(20)27-21(30)22(31)28-26-13-15-5-2-3-7-18(15)37-24(32)14-9-11-16(12-10-14)29(34)35/h2-3,5,7,9-13H,4,6,8H2,1H3,(H,27,30)(H,28,31)/b26-13+
• InChIKey: CVNBFWWZICUKLW-LGJNPRDNSA-N
• XLogP: 3.24
• TPSA: 166.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.24
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': 'nitro_group', '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 methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19661418) is methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCC2.

What is the InChIKey of methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is CVNBFWWZICUKLW-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H20N4O8S/c1-36-25(33)20-17-6-4-8-19(17)38-23(20)27-21(30)22(31)28-26-13-15-5-2-3-7-18(15)37-24(32)14-9-11-16(12-10-14)29(34)35/h2-3,5,7,9-13H,4,6,8H2,1H3,(H,27,30)(H,28,31)/b26-13+.

What are the key properties of methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 536.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(2E)-2-[[2-(4-nitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19661418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).