ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H27N3O6S — CID 4079803

About ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4079803) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4079803
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C28H27N3O6S/c1-3-36-28(35)23-21-14-9-17(2)15-22(21)38-26(23)30-24(32)25(33)31-29-16-18-10-12-20(13-11-18)37-27(34)19-7-5-4-6-8-19/h4-8,10-13,16-17H,3,9,14-15H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: UDBMGFJSIWLUPC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.36
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4079803) is ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UDBMGFJSIWLUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-3-36-28(35)23-21-14-9-17(2)15-22(21)38-26(23)30-24(32)25(33)31-29-16-18-10-12-20(13-11-18)37-27(34)19-7-5-4-6-8-19/h4-8,10-13,16-17H,3,9,14-15H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 533.61 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4079803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).