2-[(8R)-8-[3-[2-(3-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

C25H21N3O7S2 — CID 43851672

About 2-[(8R)-8-[3-[2-(3-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-[(8R)-8-[3-[2-(3-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 43851672) has the molecular formula C25H21N3O7S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[(8R)-8-[3-[2-(3-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-[(8R)-8-[3-[2-(3-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: 43851672
• Molecular Formula: C25H21N3O7S2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.08
• IUPAC Name: 2-[(8R)-8-[3-[2-(3-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: Cc1cccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4SC4C(=O)N(CC(=O)O)C(=O)C43)c2)c1
• InChI: InChI=1S/C25H21N3O7S2/c1-12-4-2-6-14(8-12)26-16(29)11-35-15-7-3-5-13(9-15)18-19-21(36-22-20(18)37-25(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?/m0/s1
• InChIKey: CNGCDWWPSIBRLK-JSOIOWGOSA-N
• XLogP: 2.44
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(8R)-8-[3-[2-(3-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-[(8R)-8-[3-[2-(3-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 43851672) is 2-[(8R)-8-[3-[2-(3-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-[(8R)-8-[3-[2-(3-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-[(8R)-8-[3-[2-(3-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 Cc1cccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4SC4C(=O)N(CC(=O)O)C(=O)C43)c2)c1.

What is the InChIKey of 2-[(8R)-8-[3-[2-(3-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 CNGCDWWPSIBRLK-JSOIOWGOSA-N. The full InChI is InChI=1S/C25H21N3O7S2/c1-12-4-2-6-14(8-12)26-16(29)11-35-15-7-3-5-13(9-15)18-19-21(36-22-20(18)37-25(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?/m0/s1.

What are the key properties of 2-[(8R)-8-[3-[2-(3-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-[(8R)-8-[3-[2-(3-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 539.59 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-[3-[2-(3-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 43851672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).