methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21F2N3O5S — CID 55871295

About methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55871295) has the molecular formula C21H21F2N3O5S and a molecular weight of 465.48 g/mol. Its IUPAC name is methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 55871295
• Molecular Formula: C21H21F2N3O5S
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.12
• IUPAC Name: methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CO/N=C/C(=O)Nc2ccc(F)cc2F)sc2c1CCC(C)C2
• InChI: InChI=1S/C21H21F2N3O5S/c1-11-3-5-13-16(7-11)32-20(19(13)21(29)30-2)26-18(28)10-31-24-9-17(27)25-15-6-4-12(22)8-14(15)23/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,25,27)(H,26,28)/b24-9+
• InChIKey: BHRKYPGTNJQLGG-PGGKNCGUSA-N
• XLogP: 3.52
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	3.52
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 methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55871295) is methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CO/N=C/C(=O)Nc2ccc(F)cc2F)sc2c1CCC(C)C2.

What is the InChIKey of methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BHRKYPGTNJQLGG-PGGKNCGUSA-N. The full InChI is InChI=1S/C21H21F2N3O5S/c1-11-3-5-13-16(7-11)32-20(19(13)21(29)30-2)26-18(28)10-31-24-9-17(27)25-15-6-4-12(22)8-14(15)23/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,25,27)(H,26,28)/b24-9+.

What are the key properties of methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55871295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).