[4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate

C22H17Cl2N3O5S — CID 19660207

About [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 19660207) has the molecular formula C22H17Cl2N3O5S and a molecular weight of 506.37 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 19660207
• Molecular Formula: C22H17Cl2N3O5S
• Molecular Weight: 506.37 g/mol
• Exact Mass: 505.03
• IUPAC Name: [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
• SMILES: COc1cc(/C(C)=N/NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C22H17Cl2N3O5S/c1-12(26-27-21(29)20(28)25-16-10-14(23)9-15(24)11-16)13-5-6-17(18(8-13)31-2)32-22(30)19-4-3-7-33-19/h3-11H,1-2H3,(H,25,28)(H,27,29)/b26-12+
• InChIKey: OLXDMRUEUYMPOS-RPPGKUMJSA-N
• XLogP: 4.76
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.37
LogP ≤ 5	4.76
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 19660207) is [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate.

What is the SMILES notation for [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?

The canonical SMILES for [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C(C)=N/NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OC(=O)c1cccs1.

What is the InChIKey of [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?

The InChIKey is OLXDMRUEUYMPOS-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5S/c1-12(26-27-21(29)20(28)25-16-10-14(23)9-15(24)11-16)13-5-6-17(18(8-13)31-2)32-22(30)19-4-3-7-33-19/h3-11H,1-2H3,(H,25,28)(H,27,29)/b26-12+.

What are the key properties of [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate?

[4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 506.37 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 19660207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).