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

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

2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 19252366) has the molecular formula C29H25N3O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name	2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
PubChem CID	19252366
Molecular Formula	C29H25N3O5S2
Molecular Weight	559.67 g/mol
Exact Mass	559.12
IUPAC Name	2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
SMILES	COc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc5ccccc5c4)C(C)(C)[C@H]3C2=O)cc1
InChI	InChI=1S/C29H25N3O5S2/c1-29(2)22-23(26(35)32(25(22)34)19-10-12-20(37-3)13-11-19)38-27-24(29)39-28(36)31(27)15-21(33)30-18-9-8-16-6-4-5-7-17(16)14-18/h4-14,22-23H,15H2,1-3H3,(H,30,33)/t22-,23+/m1/s1
InChIKey	UHUIZQMZTDZTIT-PKTZIBPZSA-N
XLogP	4.65
TPSA	97.71 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 19252366) is 2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

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

The canonical SMILES for 2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is COc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc5ccccc5c4)C(C)(C)[C@H]3C2=O)cc1.

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

The InChIKey is UHUIZQMZTDZTIT-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H25N3O5S2/c1-29(2)22-23(26(35)32(25(22)34)19-10-12-20(37-3)13-11-19)38-27-24(29)39-28(36)31(27)15-21(33)30-18-9-8-16-6-4-5-7-17(16)14-18/h4-14,22-23H,15H2,1-3H3,(H,30,33)/t22-,23+/m1/s1.

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

2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 559.67 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 19252366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).