ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C26H25ClFN3O5S — CID 3377084

About ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3377084) has the molecular formula C26H25ClFN3O5S and a molecular weight of 546.02 g/mol. Its IUPAC name is ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3377084
• Molecular Formula: C26H25ClFN3O5S
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.12
• IUPAC Name: ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C(=O)NN=Cc3c(F)cccc3Cl)cc2)sc(C)c1C
• InChI: InChI=1S/C26H25ClFN3O5S/c1-5-35-26(34)22-14(2)16(4)37-25(22)30-24(33)17-9-11-18(12-10-17)36-15(3)23(32)31-29-13-19-20(27)7-6-8-21(19)28/h6-13,15H,5H2,1-4H3,(H,30,33)(H,31,32)
• InChIKey: MLIXWQPRBLMLOR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3377084) is ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C(=O)NN=Cc3c(F)cccc3Cl)cc2)sc(C)c1C.

What is the InChIKey of ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is MLIXWQPRBLMLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O5S/c1-5-35-26(34)22-14(2)16(4)37-25(22)30-24(33)17-9-11-18(12-10-17)36-15(3)23(32)31-29-13-19-20(27)7-6-8-21(19)28/h6-13,15H,5H2,1-4H3,(H,30,33)(H,31,32).

What are the key properties of ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 546.02 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3377084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).