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

C21H22N4O6S — CID 5225837

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

ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5225837) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5225837
• Molecular Formula: C21H22N4O6S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.13
• IUPAC Name: ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2cccc([N+](=O)[O-])c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C21H22N4O6S/c1-3-31-21(28)17-15-8-7-12(2)9-16(15)32-20(17)23-18(26)19(27)24-22-11-13-5-4-6-14(10-13)25(29)30/h4-6,10-12H,3,7-9H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: LORQSDXEDYYUGH-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 140.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	3.05
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5225837) is ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2cccc([N+](=O)[O-])c2)sc2c1CCC(C)C2.

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

The InChIKey is LORQSDXEDYYUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-3-31-21(28)17-15-8-7-12(2)9-16(15)32-20(17)23-18(26)19(27)24-22-11-13-5-4-6-14(10-13)25(29)30/h4-6,10-12H,3,7-9H2,1-2H3,(H,23,26)(H,24,27).

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

ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5225837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).