ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C28H28BrN3O6S — CID 19659443

About ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19659443) has the molecular formula C28H28BrN3O6S and a molecular weight of 614.52 g/mol. Its IUPAC name is ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 19659443
• Molecular Formula: C28H28BrN3O6S
• Molecular Weight: 614.52 g/mol
• Exact Mass: 613.09
• IUPAC Name: ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)sc2c1CCC2
• InChI: InChI=1S/C28H28BrN3O6S/c1-4-37-28(35)23-19-9-6-10-22(19)39-27(23)31-25(33)26(34)32-30-14-18-12-20(29)24(21(13-18)36-3)38-15-17-8-5-7-16(2)11-17/h5,7-8,11-14H,4,6,9-10,15H2,1-3H3,(H,31,33)(H,32,34)/b30-14+
• InChIKey: OCJYOFOHBNDSPX-AMVVHIIESA-N
• XLogP: 5.16
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19659443) is ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is OCJYOFOHBNDSPX-AMVVHIIESA-N. The full InChI is InChI=1S/C28H28BrN3O6S/c1-4-37-28(35)23-19-9-6-10-22(19)39-27(23)31-25(33)26(34)32-30-14-18-12-20(29)24(21(13-18)36-3)38-15-17-8-5-7-16(2)11-17/h5,7-8,11-14H,4,6,9-10,15H2,1-3H3,(H,31,33)(H,32,34)/b30-14+.

What are the key properties of ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 614.52 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(2E)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19659443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).