ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate

C22H18Cl2N2O7S — CID 16533942

About ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate

ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate (PubChem CID 16533942) has the molecular formula C22H18Cl2N2O7S and a molecular weight of 525.37 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
• PubChem CID: 16533942
• Molecular Formula: C22H18Cl2N2O7S
• Molecular Weight: 525.37 g/mol
• Exact Mass: 524.02
• IUPAC Name: ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H18Cl2N2O7S/c1-2-31-22(30)19-14(16-4-3-7-32-16)11-34-21(19)26-17(27)10-33-18(28)9-25-20(29)13-6-5-12(23)8-15(13)24/h3-8,11H,2,9-10H2,1H3,(H,25,29)(H,26,27)
• InChIKey: VVYKCPLCYGUKKS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 123.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.37
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate (CID 16533942) is ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate?

The InChIKey is VVYKCPLCYGUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O7S/c1-2-31-22(30)19-14(16-4-3-7-32-16)11-34-21(19)26-17(27)10-33-18(28)9-25-20(29)13-6-5-12(23)8-15(13)24/h3-8,11H,2,9-10H2,1H3,(H,25,29)(H,26,27).

What are the key properties of ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate?

ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate has a molecular weight of 525.37 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 16533942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).