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

C30H25N3O7S2 — CID 16635601

IUPAC2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
SMILESCOc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C(=O)N(c4ccc(OC)cc4)C(=O)C32)cc1
InChIInChI=1S/C30H25N3O7S2/c1-39-20-11-3-16(4-12-20)23-24-25(28(37)33(27(24)36)18-7-13-21(40-2)14-8-18)41-29-26(23)42-30(38)32(29)15-22(35)31-17-5-9-19(34)10-6-17/h3-14,23-25,34H,15H2,1-2H3,(H,31,35)/t23-,24?,25?/m1/s1
InChIKeyLIQSPQNJNAENOR-CZUALIRWSA-N
MW603.68 g/mol
LogP4.07
Rot. Bonds7

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

2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16635601) has the molecular formula C30H25N3O7S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
PubChem CID16635601
Molecular FormulaC30H25N3O7S2
Molecular Weight603.68 g/mol
Exact Mass603.11
IUPAC Name2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
SMILESCOc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C(=O)N(c4ccc(OC)cc4)C(=O)C32)cc1
InChIInChI=1S/C30H25N3O7S2/c1-39-20-11-3-16(4-12-20)23-24-25(28(37)33(27(24)36)18-7-13-21(40-2)14-8-18)41-29-26(23)42-30(38)32(29)15-22(35)31-17-5-9-19(34)10-6-17/h3-14,23-25,34H,15H2,1-2H3,(H,31,35)/t23-,24?,25?/m1/s1
InChIKeyLIQSPQNJNAENOR-CZUALIRWSA-N
XLogP4.07
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 19249002
2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16635613
2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16635578
2-[(8S)-8,11-bis(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 103596517
2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 19247622
N-(4-methoxyphenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248963
2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 19247780
2-[8-(4-fluorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 43847908
2-[(8S)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 103596378
N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862136
2-[(8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 16635484
2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 43847922

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 16635601) is 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is COc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C(=O)N(c4ccc(OC)cc4)C(=O)C32)cc1.
What is the InChIKey of 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is LIQSPQNJNAENOR-CZUALIRWSA-N. The full InChI is InChI=1S/C30H25N3O7S2/c1-39-20-11-3-16(4-12-20)23-24-25(28(37)33(27(24)36)18-7-13-21(40-2)14-8-18)41-29-26(23)42-30(38)32(29)15-22(35)31-17-5-9-19(34)10-6-17/h3-14,23-25,34H,15H2,1-2H3,(H,31,35)/t23-,24?,25?/m1/s1.
What are the key properties of 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?
2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 603.68 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16635601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).