2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C23H18N2O6S2 — CID 43849752

About 2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (PubChem CID 43849752) has the molecular formula C23H18N2O6S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-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)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• PubChem CID: 43849752
• Molecular Formula: C23H18N2O6S2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.06
• IUPAC Name: 2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C2Sc3[nH]c(=O)sc3[C@@H](c3ccc(OCc4ccccc4)cc3)C2C1=O
• InChI: InChI=1S/C23H18N2O6S2/c26-15(27)10-25-21(28)17-16(18-20(24-23(30)33-18)32-19(17)22(25)29)13-6-8-14(9-7-13)31-11-12-4-2-1-3-5-12/h1-9,16-17,19H,10-11H2,(H,24,30)(H,26,27)/t16-,17?,19?/m0/s1
• InChIKey: RPJDVZXMUFSVFG-MUYFXNHWSA-N
• XLogP: 2.69
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-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)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 43849752) is 2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-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)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-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)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is O=C(O)CN1C(=O)C2Sc3[nH]c(=O)sc3[C@@H](c3ccc(OCc4ccccc4)cc3)C2C1=O.

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

The InChIKey is RPJDVZXMUFSVFG-MUYFXNHWSA-N. The full InChI is InChI=1S/C23H18N2O6S2/c26-15(27)10-25-21(28)17-16(18-20(24-23(30)33-18)32-19(17)22(25)29)13-6-8-14(9-7-13)31-11-12-4-2-1-3-5-12/h1-9,16-17,19H,10-11H2,(H,24,30)(H,26,27)/t16-,17?,19?/m0/s1.

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

2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid has a molecular weight of 482.54 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is sourced from PubChem (CID 43849752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).