ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate

C37H32ClN3O6S2 — CID 18859652

IUPACethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(Cl)cc2)C2C4CC(C2S3)C2C(=O)N(c3ccc(C)cc3)C(=O)C42)cc1
InChIInChI=1S/C37H32ClN3O6S2/c1-3-47-36(45)20-8-12-22(13-9-20)39-26(42)17-40-35-32(49-37(40)46)27(19-6-10-21(38)11-7-19)28-24-16-25(31(28)48-35)30-29(24)33(43)41(34(30)44)23-14-4-18(2)5-15-23/h4-15,24-25,27-31H,3,16-17H2,1-2H3,(H,39,42)
InChIKeyANPXNHOMOOHZOH-UHFFFAOYSA-N
MW714.27 g/mol
LogP6.36
Rot. Bonds7

About ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate (PubChem CID 18859652) has the molecular formula C37H32ClN3O6S2 and a molecular weight of 714.27 g/mol. Its IUPAC name is ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
PubChem CID18859652
Molecular FormulaC37H32ClN3O6S2
Molecular Weight714.27 g/mol
Exact Mass713.14
IUPAC Nameethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(Cl)cc2)C2C4CC(C2S3)C2C(=O)N(c3ccc(C)cc3)C(=O)C42)cc1
InChIInChI=1S/C37H32ClN3O6S2/c1-3-47-36(45)20-8-12-22(13-9-20)39-26(42)17-40-35-32(49-37(40)46)27(19-6-10-21(38)11-7-19)28-24-16-25(31(28)48-35)30-29(24)33(43)41(34(30)44)23-14-4-18(2)5-15-23/h4-15,24-25,27-31H,3,16-17H2,1-2H3,(H,39,42)
InChIKeyANPXNHOMOOHZOH-UHFFFAOYSA-N
XLogP6.36
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.27
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
CID 18859659
ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
CID 18859472
2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
CID 18859548
N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 18859468
N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 99661980
ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 16558211
2-[9-(4-tert-butylphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide
CID 18859596
ethyl 4-[(1R,8R,9R)-8-(4-chlorophenyl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248188
ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 43848762
ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate
CID 18859644
ethyl 4-[[2-[(8R)-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]acetyl]amino]benzoate
CID 43846054
N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 18859414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate (CID 18859652) is ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(Cl)cc2)C2C4CC(C2S3)C2C(=O)N(c3ccc(C)cc3)C(=O)C42)cc1.
What is the InChIKey of ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate?
The InChIKey is ANPXNHOMOOHZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN3O6S2/c1-3-47-36(45)20-8-12-22(13-9-20)39-26(42)17-40-35-32(49-37(40)46)27(19-6-10-21(38)11-7-19)28-24-16-25(31(28)48-35)30-29(24)33(43)41(34(30)44)23-14-4-18(2)5-15-23/h4-15,24-25,27-31H,3,16-17H2,1-2H3,(H,39,42).
What are the key properties of ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate has a molecular weight of 714.27 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18859652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).