2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C27H25N3O8S2 — CID 78581142

About 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (PubChem CID 78581142) has the molecular formula C27H25N3O8S2 and a molecular weight of 583.64 g/mol. Its IUPAC name is 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• PubChem CID: 78581142
• Molecular Formula: C27H25N3O8S2
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H25N3O8S2/c1-3-37-17-10-14(6-9-16(17)38-12-18(31)28-15-7-4-13(2)5-8-15)20-21-23(39-24-22(20)40-27(36)29-24)26(35)30(25(21)34)11-19(32)33/h4-10,20-21,23H,3,11-12H2,1-2H3,(H,28,31)(H,29,36)(H,32,33)/t20-,21?,23?/m1/s1
• InChIKey: LWMMTLWGSYCYSW-HVIUMASTSA-N
• XLogP: 2.84
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
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 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The IUPAC name of 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 78581142) is 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

What is the SMILES notation for 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The canonical SMILES for 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The InChIKey is LWMMTLWGSYCYSW-HVIUMASTSA-N. The full InChI is InChI=1S/C27H25N3O8S2/c1-3-37-17-10-14(6-9-16(17)38-12-18(31)28-15-7-4-13(2)5-8-15)20-21-23(39-24-22(20)40-27(36)29-24)26(35)30(25(21)34)11-19(32)33/h4-10,20-21,23H,3,11-12H2,1-2H3,(H,28,31)(H,29,36)(H,32,33)/t20-,21?,23?/m1/s1.

What are the key properties of 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid has a molecular weight of 583.64 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is sourced from PubChem (CID 78581142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).