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

C26H24FN3O5S — CID 4671660

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

methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4671660) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4671660
• Molecular Formula: C26H24FN3O5S
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.14
• IUPAC Name: methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]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(OCc3ccc(F)cc3)cc2)sc2c1CCC2
• InChI: InChI=1S/C26H24FN3O5S/c1-15(17-8-12-19(13-9-17)35-14-16-6-10-18(27)11-7-16)29-30-24(32)23(31)28-25-22(26(33)34-2)20-4-3-5-21(20)36-25/h6-13H,3-5,14H2,1-2H3,(H,28,31)(H,30,32)
• InChIKey: AZCVDQATRDYNEX-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4671660) is methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]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-[4-[(4-fluorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]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(OCc3ccc(F)cc3)cc2)sc2c1CCC2.

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

The InChIKey is AZCVDQATRDYNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-15(17-8-12-19(13-9-17)35-14-16-6-10-18(27)11-7-16)29-30-24(32)23(31)28-25-22(26(33)34-2)20-4-3-5-21(20)36-25/h6-13H,3-5,14H2,1-2H3,(H,28,31)(H,30,32).

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

methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4671660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).