2-[(8S)-8-[3-[2-(4-methoxyanilino)-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

C25H21N3O8S2 — CID 78580397

About 2-[(8S)-8-[3-[2-(4-methoxyanilino)-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-[2-(4-methoxyanilino)-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 78580397) has the molecular formula C25H21N3O8S2 and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[(8S)-8-[3-[2-(4-methoxyanilino)-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-[2-(4-methoxyanilino)-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: 78580397
• Molecular Formula: C25H21N3O8S2
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.08
• IUPAC Name: 2-[(8S)-8-[3-[2-(4-methoxyanilino)-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: COc1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C(=O)N(CC(=O)O)C(=O)C43)c2)cc1
• InChI: InChI=1S/C25H21N3O8S2/c1-35-14-7-5-13(6-8-14)26-16(29)11-36-15-4-2-3-12(9-15)18-19-21(37-22-20(18)38-25(34)27-22)24(33)28(23(19)32)10-17(30)31/h2-9,18-19,21H,10-11H2,1H3,(H,26,29)(H,27,34)(H,30,31)/t18-,19?,21?/m1/s1
• InChIKey: FWKLOCNPXYKYTJ-LWEYNCJUSA-N
• XLogP: 2.14
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	2.14
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-[2-(4-methoxyanilino)-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-[2-(4-methoxyanilino)-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 78580397) is 2-[(8S)-8-[3-[2-(4-methoxyanilino)-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-[2-(4-methoxyanilino)-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-[2-(4-methoxyanilino)-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 COc1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C(=O)N(CC(=O)O)C(=O)C43)c2)cc1.

What is the InChIKey of 2-[(8S)-8-[3-[2-(4-methoxyanilino)-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 FWKLOCNPXYKYTJ-LWEYNCJUSA-N. The full InChI is InChI=1S/C25H21N3O8S2/c1-35-14-7-5-13(6-8-14)26-16(29)11-36-15-4-2-3-12(9-15)18-19-21(37-22-20(18)38-25(34)27-22)24(33)28(23(19)32)10-17(30)31/h2-9,18-19,21H,10-11H2,1H3,(H,26,29)(H,27,34)(H,30,31)/t18-,19?,21?/m1/s1.

What are the key properties of 2-[(8S)-8-[3-[2-(4-methoxyanilino)-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-[2-(4-methoxyanilino)-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 555.59 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[3-[2-(4-methoxyanilino)-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 78580397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).