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

C29H29N3O8S — CID 19658741

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

ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19658741) has the molecular formula C29H29N3O8S and a molecular weight of 579.63 g/mol. Its IUPAC name is ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 19658741
• Molecular Formula: C29H29N3O8S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.17
• IUPAC Name: ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]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)c3ccc(OC)cc3)c(OC)c2)sc2c1CCC2
• InChI: InChI=1S/C29H29N3O8S/c1-5-39-29(36)24-20-7-6-8-23(20)41-27(24)30-25(33)26(34)32-31-16(2)18-11-14-21(22(15-18)38-4)40-28(35)17-9-12-19(37-3)13-10-17/h9-15H,5-8H2,1-4H3,(H,30,33)(H,32,34)/b31-16+
• InChIKey: IRADQINVGHUROT-WCMJOSRZSA-N
• XLogP: 4.13
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.13
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-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19658741) is ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]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-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]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)c3ccc(OC)cc3)c(OC)c2)sc2c1CCC2.

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

The InChIKey is IRADQINVGHUROT-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H29N3O8S/c1-5-39-29(36)24-20-7-6-8-23(20)41-27(24)30-25(33)26(34)32-31-16(2)18-11-14-21(22(15-18)38-4)40-28(35)17-9-12-19(37-3)13-10-17/h9-15H,5-8H2,1-4H3,(H,30,33)(H,32,34)/b31-16+.

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

ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 579.63 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19658741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).