ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C28H26ClN3O7S — CID 19659533

About ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19659533) has the molecular formula C28H26ClN3O7S and a molecular weight of 584.05 g/mol. Its IUPAC name is ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 19659533
• Molecular Formula: C28H26ClN3O7S
• Molecular Weight: 584.05 g/mol
• Exact Mass: 583.12
• IUPAC Name: ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)sc2c1CCC2
• InChI: InChI=1S/C28H26ClN3O7S/c1-4-38-28(36)23-18-9-7-11-22(18)40-26(23)30-24(33)25(34)32-31-15(2)16-12-13-20(21(14-16)37-3)39-27(35)17-8-5-6-10-19(17)29/h5-6,8,10,12-14H,4,7,9,11H2,1-3H3,(H,30,33)(H,32,34)/b31-15+
• InChIKey: SNVRCJUMWZCAHQ-IBBHUPRXSA-N
• XLogP: 4.77
• TPSA: 132.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.05
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19659533) is ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is SNVRCJUMWZCAHQ-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H26ClN3O7S/c1-4-38-28(36)23-18-9-7-11-22(18)40-26(23)30-24(33)25(34)32-31-15(2)16-12-13-20(21(14-16)37-3)39-27(35)17-8-5-6-10-19(17)29/h5-6,8,10,12-14H,4,7,9,11H2,1-3H3,(H,30,33)(H,32,34)/b31-15+.

What are the key properties of ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 584.05 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(2E)-2-[1-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19659533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).