ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

C32H27N3O8S3 — CID 19248100

IUPACethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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](c2cccs2)[C@@H]2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)[C@@H]2S3)cc1
InChIInChI=1S/C32H27N3O8S3/c1-3-42-30(39)17-7-11-19(12-8-17)33-22(36)16-34-29-26(46-32(34)41)23(21-6-5-15-44-21)24-25(45-29)28(38)35(27(24)37)20-13-9-18(10-14-20)31(40)43-4-2/h5-15,23-25H,3-4,16H2,1-2H3,(H,33,36)/t23-,24-,25+/m0/s1
InChIKeySXMSOABREVCHMB-CCDWMCETSA-N
MW677.78 g/mol
LogP4.76
Rot. Bonds9

About ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 19248100) has the molecular formula C32H27N3O8S3 and a molecular weight of 677.78 g/mol. Its IUPAC name is ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
PubChem CID19248100
Molecular FormulaC32H27N3O8S3
Molecular Weight677.78 g/mol
Exact Mass677.10
IUPAC Nameethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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](c2cccs2)[C@@H]2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)[C@@H]2S3)cc1
InChIInChI=1S/C32H27N3O8S3/c1-3-42-30(39)17-7-11-19(12-8-17)33-22(36)16-34-29-26(46-32(34)41)23(21-6-5-15-44-21)24-25(45-29)28(38)35(27(24)37)20-13-9-18(10-14-20)31(40)43-4-2/h5-15,23-25H,3-4,16H2,1-2H3,(H,33,36)/t23-,24-,25+/m0/s1
InChIKeySXMSOABREVCHMB-CCDWMCETSA-N
XLogP4.76
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(8S)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16635086
ethyl 4-[(1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862434
ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 19248910
ethyl 4-[(8S)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 103596559
ethyl 4-[[2-[(8R)-11-carbamoyl-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 43846540
ethyl 4-[[2-[(8R)-11-(4-ethoxycarbonylphenyl)-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 43846170
ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-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 18862459
2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 18862038
N-(4-fluorophenyl)-2-[(8S)-11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636296
N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558261
ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-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 43847339
N-(4-chlorophenyl)-2-[(8R)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43845772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 19248100) is ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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](c2cccs2)[C@@H]2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)[C@@H]2S3)cc1.
What is the InChIKey of ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The InChIKey is SXMSOABREVCHMB-CCDWMCETSA-N. The full InChI is InChI=1S/C32H27N3O8S3/c1-3-42-30(39)17-7-11-19(12-8-17)33-22(36)16-34-29-26(46-32(34)41)23(21-6-5-15-44-21)24-25(45-29)28(38)35(27(24)37)20-13-9-18(10-14-20)31(40)43-4-2/h5-15,23-25H,3-4,16H2,1-2H3,(H,33,36)/t23-,24-,25+/m0/s1.
What are the key properties of ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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 677.78 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(1R,8R,9R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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 19248100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).