methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C28H27N3O8S — CID 4615611

About methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4615611) has the molecular formula C28H27N3O8S and a molecular weight of 565.60 g/mol. Its IUPAC name is methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4615611
• Molecular Formula: C28H27N3O8S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.15
• IUPAC Name: methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccc(OC(=O)c3cccc(OC)c3)c(OC)c2)sc2c1CCC2
• InChI: InChI=1S/C28H27N3O8S/c1-15(16-11-12-20(21(14-16)37-3)39-27(34)17-7-5-8-18(13-17)36-2)30-31-25(33)24(32)29-26-23(28(35)38-4)19-9-6-10-22(19)40-26/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,29,32)(H,31,33)
• InChIKey: CATSIJVVDKBUTA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	3.74
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 methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4615611) is methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccc(OC(=O)c3cccc(OC)c3)c(OC)c2)sc2c1CCC2.

What is the InChIKey of methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is CATSIJVVDKBUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O8S/c1-15(16-11-12-20(21(14-16)37-3)39-27(34)17-7-5-8-18(13-17)36-2)30-31-25(33)24(32)29-26-23(28(35)38-4)19-9-6-10-22(19)40-26/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,29,32)(H,31,33).

What are the key properties of methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 565.60 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4615611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).