2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide

About 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide

2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 78580431) has the molecular formula C30H24ClN3O6S2 and a molecular weight of 622.12 g/mol. Its IUPAC name is 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name	2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide
PubChem CID	78580431
Molecular Formula	C30H24ClN3O6S2
Molecular Weight	622.12 g/mol
Exact Mass	621.08
IUPAC Name	2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILES	CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccccc1
InChI	InChI=1S/C30H24ClN3O6S2/c1-2-39-21-14-16(8-13-20(21)40-15-22(35)32-18-6-4-3-5-7-18)23-24-26(41-27-25(23)42-30(38)33-27)29(37)34(28(24)36)19-11-9-17(31)10-12-19/h3-14,23-24,26H,2,15H2,1H3,(H,32,35)(H,33,38)/t23-,24?,26?/m1/s1
InChIKey	SCIIWAGFRAZCOJ-LPXOAACNSA-N
XLogP	5.30
TPSA	117.80 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.12
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 78580431) is 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide?

The InChIKey is SCIIWAGFRAZCOJ-LPXOAACNSA-N. The full InChI is InChI=1S/C30H24ClN3O6S2/c1-2-39-21-14-16(8-13-20(21)40-15-22(35)32-18-6-4-3-5-7-18)23-24-26(41-27-25(23)42-30(38)33-27)29(37)34(28(24)36)19-11-9-17(31)10-12-19/h3-14,23-24,26H,2,15H2,1H3,(H,32,35)(H,33,38)/t23-,24?,26?/m1/s1.

What are the key properties of 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide?

2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 622.12 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 78580431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).