4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C21H16N4O5S3 — CID 21227000

About 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 21227000) has the molecular formula C21H16N4O5S3 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 21227000
• Molecular Formula: C21H16N4O5S3
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.03
• IUPAC Name: 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: NC(=O)N1C(=O)C2Sc3c(sc(=O)n3CC(=O)Nc3ccccc3)C(c3cccs3)C2C1=O
• InChI: InChI=1S/C21H16N4O5S3/c22-20(29)25-17(27)14-13(11-7-4-8-31-11)16-19(32-15(14)18(25)28)24(21(30)33-16)9-12(26)23-10-5-2-1-3-6-10/h1-8,13-15H,9H2,(H2,22,29)(H,23,26)
• InChIKey: BTWGMFIDATXKDC-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 131.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The IUPAC name of 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 21227000) is 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

What is the SMILES notation for 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The canonical SMILES for 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is NC(=O)N1C(=O)C2Sc3c(sc(=O)n3CC(=O)Nc3ccccc3)C(c3cccs3)C2C1=O.

What is the InChIKey of 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The InChIKey is BTWGMFIDATXKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S3/c22-20(29)25-17(27)14-13(11-7-4-8-31-11)16-19(32-15(14)18(25)28)24(21(30)33-16)9-12(26)23-10-5-2-1-3-6-10/h1-8,13-15H,9H2,(H2,22,29)(H,23,26).

What are the key properties of 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 21227000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).