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

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

N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 43852302) has the molecular formula C29H22N4O7S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

Compound Name	N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
PubChem CID	43852302
Molecular Formula	C29H22N4O7S2
Molecular Weight	602.65 g/mol
Exact Mass	602.09
IUPAC Name	N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
SMILES	Cc1cccc(NC(=O)COc2cccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)c2)c1
InChI	InChI=1S/C29H22N4O7S2/c1-15-4-2-6-17(12-15)30-21(34)14-40-20-7-3-5-16(13-20)22-23-25(41-26-24(22)42-29(37)31-26)28(36)32(27(23)35)18-8-10-19(11-9-18)33(38)39/h2-13,22-23,25H,14H2,1H3,(H,30,34)(H,31,37)
InChIKey	XLHPNYXXIAQCQE-UHFFFAOYSA-N
XLogP	4.47
TPSA	151.71 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43852302) is N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is Cc1cccc(NC(=O)COc2cccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)c2)c1.

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

The InChIKey is XLHPNYXXIAQCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O7S2/c1-15-4-2-6-17(12-15)30-21(34)14-40-20-7-3-5-16(13-20)22-23-25(41-26-24(22)42-29(37)31-26)28(36)32(27(23)35)18-8-10-19(11-9-18)33(38)39/h2-13,22-23,25H,14H2,1H3,(H,30,34)(H,31,37).

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

N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 602.65 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[3-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 43852302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).