ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H31N3O8S — CID 5221194

About ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5221194) has the molecular formula C30H31N3O8S and a molecular weight of 593.66 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5221194
• Molecular Formula: C30H31N3O8S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.18
• IUPAC Name: ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)sc2c1CCCC2
• InChI: InChI=1S/C30H31N3O8S/c1-5-40-30(37)25-21-8-6-7-9-24(21)42-28(25)31-26(34)27(35)33-32-17(2)19-12-15-22(23(16-19)39-4)41-29(36)18-10-13-20(38-3)14-11-18/h10-16H,5-9H2,1-4H3,(H,31,34)(H,33,35)
• InChIKey: ZZAKCALKNHVRLT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	4.52
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 ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5221194) is ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZZAKCALKNHVRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O8S/c1-5-40-30(37)25-21-8-6-7-9-24(21)42-28(25)31-26(34)27(35)33-32-17(2)19-12-15-22(23(16-19)39-4)41-29(36)18-10-13-20(38-3)14-11-18/h10-16H,5-9H2,1-4H3,(H,31,34)(H,33,35).

What are the key properties of ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5221194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).