2-[(1S,8R,9S)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C17H14N2O6S2 — CID 19251144

About 2-[(1S,8R,9S)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

2-[(1S,8R,9S)-8-(2-methoxyphenyl)-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 19251144) has the molecular formula C17H14N2O6S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-(2-methoxyphenyl)-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-[(1S,8R,9S)-8-(2-methoxyphenyl)-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: 19251144
• Molecular Formula: C17H14N2O6S2
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.03
• IUPAC Name: 2-[(1S,8R,9S)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• SMILES: COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@H]12
• InChI: InChI=1S/C17H14N2O6S2/c1-25-8-5-3-2-4-7(8)10-11-13(26-14-12(10)27-17(24)18-14)16(23)19(15(11)22)6-9(20)21/h2-5,10-11,13H,6H2,1H3,(H,18,24)(H,20,21)/t10-,11+,13-/m0/s1
• InChIKey: ZYFOUWZCCSMLJC-LOWVWBTDSA-N
• XLogP: 1.12
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	1.12
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-[(1S,8R,9S)-8-(2-methoxyphenyl)-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-[(1S,8R,9S)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 19251144) is 2-[(1S,8R,9S)-8-(2-methoxyphenyl)-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-[(1S,8R,9S)-8-(2-methoxyphenyl)-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-[(1S,8R,9S)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@H]12.

What is the InChIKey of 2-[(1S,8R,9S)-8-(2-methoxyphenyl)-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 ZYFOUWZCCSMLJC-LOWVWBTDSA-N. The full InChI is InChI=1S/C17H14N2O6S2/c1-25-8-5-3-2-4-7(8)10-11-13(26-14-12(10)27-17(24)18-14)16(23)19(15(11)22)6-9(20)21/h2-5,10-11,13H,6H2,1H3,(H,18,24)(H,20,21)/t10-,11+,13-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

2-[(1S,8R,9S)-8-(2-methoxyphenyl)-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 406.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-8-(2-methoxyphenyl)-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 19251144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).