2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide

About 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide

2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide (PubChem CID 19254020) has the molecular formula C33H25N3O5S2 and a molecular weight of 607.71 g/mol. Its IUPAC name is 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name	2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide
PubChem CID	19254020
Molecular Formula	C33H25N3O5S2
Molecular Weight	607.71 g/mol
Exact Mass	607.12
IUPAC Name	2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide
SMILES	Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4OCC(=O)Nc4ccc5ccccc5c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
InChI	InChI=1S/C33H25N3O5S2/c1-18-10-14-22(15-11-18)36-31(38)27-26(28-30(35-33(40)43-28)42-29(27)32(36)39)23-8-4-5-9-24(23)41-17-25(37)34-21-13-12-19-6-2-3-7-20(19)16-21/h2-16,26-27,29H,17H2,1H3,(H,34,37)(H,35,40)/t26-,27-,29+/m0/s1
InChIKey	HQQZYIWUAJVUOV-HPUNYJORSA-N
XLogP	5.71
TPSA	108.57 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	5.71
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide (CID 19254020) is 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide is Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4OCC(=O)Nc4ccc5ccccc5c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide?

The InChIKey is HQQZYIWUAJVUOV-HPUNYJORSA-N. The full InChI is InChI=1S/C33H25N3O5S2/c1-18-10-14-22(15-11-18)36-31(38)27-26(28-30(35-33(40)43-28)42-29(27)32(36)39)23-8-4-5-9-24(23)41-17-25(37)34-21-13-12-19-6-2-3-7-20(19)16-21/h2-16,26-27,29H,17H2,1H3,(H,34,37)(H,35,40)/t26-,27-,29+/m0/s1.

What are the key properties of 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide?

2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide has a molecular weight of 607.71 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 19254020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).