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

C32H26ClN3O7S2 — CID 43846054

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(OC)cc2)C2C(=O)N(c4ccc(Cl)cc4)C(=O)C2S3)cc1
InChIInChI=1S/C32H26ClN3O7S2/c1-3-43-31(40)18-4-10-20(11-5-18)34-23(37)16-35-30-27(45-32(35)41)24(17-6-14-22(42-2)15-7-17)25-26(44-30)29(39)36(28(25)38)21-12-8-19(33)9-13-21/h4-15,24-26H,3,16H2,1-2H3,(H,34,37)/t24-,25?,26?/m0/s1
InChIKeyMRWKGCTXDRDJCD-IHSPPPAMSA-N
MW664.16 g/mol
LogP5.18
Rot. Bonds8

About 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

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 (PubChem CID 43846054) has the molecular formula C32H26ClN3O7S2 and a molecular weight of 664.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID43846054
Molecular FormulaC32H26ClN3O7S2
Molecular Weight664.16 g/mol
Exact Mass663.09
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(OC)cc2)C2C(=O)N(c4ccc(Cl)cc4)C(=O)C2S3)cc1
InChIInChI=1S/C32H26ClN3O7S2/c1-3-43-31(40)18-4-10-20(11-5-18)34-23(37)16-35-30-27(45-32(35)41)24(17-6-14-22(42-2)15-7-17)25-26(44-30)29(39)36(28(25)38)21-12-8-19(33)9-13-21/h4-15,24-26H,3,16H2,1-2H3,(H,34,37)/t24-,25?,26?/m0/s1
InChIKeyMRWKGCTXDRDJCD-IHSPPPAMSA-N
XLogP5.18
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43846222
ethyl 4-[[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]acetyl]amino]benzoate
CID 19248903
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-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862392
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
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 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
ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-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 43847370
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
ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-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 18862331
ethyl 4-[[2-[11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-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 16558287
ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-4-[2-(4-methoxyanilino)-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 43846221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(OC)cc2)C2C(=O)N(c4ccc(Cl)cc4)C(=O)C2S3)cc1.
What is the InChIKey of 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?
The InChIKey is MRWKGCTXDRDJCD-IHSPPPAMSA-N. The full InChI is InChI=1S/C32H26ClN3O7S2/c1-3-43-31(40)18-4-10-20(11-5-18)34-23(37)16-35-30-27(45-32(35)41)24(17-6-14-22(42-2)15-7-17)25-26(44-30)29(39)36(28(25)38)21-12-8-19(33)9-13-21/h4-15,24-26H,3,16H2,1-2H3,(H,34,37)/t24-,25?,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 664.16 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43846054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).