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

C25H22N4O6S2 — CID 43846498

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

(8R)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 43846498) has the molecular formula C25H22N4O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is (8R)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 43846498
• Molecular Formula: C25H22N4O6S2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.10
• IUPAC Name: (8R)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)N(C(N)=O)C(=O)C32)cc1
• InChI: InChI=1S/C25H22N4O6S2/c1-12-3-7-14(8-4-12)27-16(30)11-28-23-20(37-25(28)34)17(13-5-9-15(35-2)10-6-13)18-19(36-23)22(32)29(21(18)31)24(26)33/h3-10,17-19H,11H2,1-2H3,(H2,26,33)(H,27,30)/t17-,18?,19?/m0/s1
• InChIKey: YFQXDIFBQPGTSC-VIQWUECVSA-N
• XLogP: 2.54
• TPSA: 140.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	2.54
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 (8R)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 43846498) is (8R)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)N(C(N)=O)C(=O)C32)cc1.

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

The InChIKey is YFQXDIFBQPGTSC-VIQWUECVSA-N. The full InChI is InChI=1S/C25H22N4O6S2/c1-12-3-7-14(8-4-12)27-16(30)11-28-23-20(37-25(28)34)17(13-5-9-15(35-2)10-6-13)18-19(36-23)22(32)29(21(18)31)24(26)33/h3-10,17-19H,11H2,1-2H3,(H2,26,33)(H,27,30)/t17-,18?,19?/m0/s1.

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

(8R)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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 538.61 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-(4-methoxyphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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 43846498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).