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

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

N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16634528) has the molecular formula C29H24N4O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

Compound Name	N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID	16634528
Molecular Formula	C29H24N4O4S2
Molecular Weight	556.67 g/mol
Exact Mass	556.12
IUPAC Name	N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILES	Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C)c4)[C@H](c4cccnc4)C3C2=O)cc1
InChI	InChI=1S/C29H24N4O4S2/c1-16-8-10-20(11-9-16)33-26(35)23-22(18-6-4-12-30-14-18)25-28(38-24(23)27(33)36)32(29(37)39-25)15-21(34)31-19-7-3-5-17(2)13-19/h3-14,22-24H,15H2,1-2H3,(H,31,34)/t22-,23?,24?/m1/s1
InChIKey	CRJKTOUZWBAMRU-ZKMFCFPVSA-N
XLogP	4.36
TPSA	101.37 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	556.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
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 N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16634528) is N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C)c4)[C@H](c4cccnc4)C3C2=O)cc1.

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

The InChIKey is CRJKTOUZWBAMRU-ZKMFCFPVSA-N. The full InChI is InChI=1S/C29H24N4O4S2/c1-16-8-10-20(11-9-16)33-26(35)23-22(18-6-4-12-30-14-18)25-28(38-24(23)27(33)36)32(29(37)39-25)15-21(34)31-19-7-3-5-17(2)13-19/h3-14,22-24H,15H2,1-2H3,(H,31,34)/t22-,23?,24?/m1/s1.

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

N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 556.67 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 16634528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).