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

C24H20N4O7S2 — CID 43846472

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

(8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 43846472) has the molecular formula C24H20N4O7S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is (8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: (8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 43846472
• Molecular Formula: C24H20N4O7S2
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.08
• IUPAC Name: (8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: COc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C(=O)N(C(N)=O)C(=O)C32)ccc1O
• InChI: InChI=1S/C24H20N4O7S2/c1-35-14-9-11(7-8-13(14)29)16-17-18(21(32)28(20(17)31)23(25)33)36-22-19(16)37-24(34)27(22)10-15(30)26-12-5-3-2-4-6-12/h2-9,16-18,29H,10H2,1H3,(H2,25,33)(H,26,30)/t16-,17?,18?/m0/s1
• InChIKey: IYMYFIVTCYMIFQ-AOCRQIFASA-N
• XLogP: 1.93
• TPSA: 161.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 43846472) is (8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

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

The canonical SMILES for (8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is COc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C(=O)N(C(N)=O)C(=O)C32)ccc1O.

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

The InChIKey is IYMYFIVTCYMIFQ-AOCRQIFASA-N. The full InChI is InChI=1S/C24H20N4O7S2/c1-35-14-9-11(7-8-13(14)29)16-17-18(21(32)28(20(17)31)23(25)33)36-22-19(16)37-24(34)27(22)10-15(30)26-12-5-3-2-4-6-12/h2-9,16-18,29H,10H2,1H3,(H2,25,33)(H,26,30)/t16-,17?,18?/m0/s1.

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

(8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 540.58 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 43846472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).