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

C24H20N4O7S3 — CID 43846540

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)C2C(=O)N(C(N)=O)C(=O)C2S3)cc1
InChIInChI=1S/C24H20N4O7S3/c1-2-35-22(32)11-5-7-12(8-6-11)26-14(29)10-27-21-18(38-24(27)34)15(13-4-3-9-36-13)16-17(37-21)20(31)28(19(16)30)23(25)33/h3-9,15-17H,2,10H2,1H3,(H2,25,33)(H,26,29)/t15-,16?,17?/m0/s1
InChIKeyHPXQCELEIOWQJS-GTPINHCMSA-N
MW572.65 g/mol
LogP2.46
Rot. Bonds6

About 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

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 (PubChem CID 43846540) has the molecular formula C24H20N4O7S3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID43846540
Molecular FormulaC24H20N4O7S3
Molecular Weight572.65 g/mol
Exact Mass572.05
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)C2C(=O)N(C(N)=O)C(=O)C2S3)cc1
InChIInChI=1S/C24H20N4O7S3/c1-2-35-22(32)11-5-7-12(8-6-11)26-14(29)10-27-21-18(38-24(27)34)15(13-4-3-9-36-13)16-17(37-21)20(31)28(19(16)30)23(25)33/h3-9,15-17H,2,10H2,1H3,(H2,25,33)(H,26,29)/t15-,16?,17?/m0/s1
InChIKeyHPXQCELEIOWQJS-GTPINHCMSA-N
XLogP2.46
TPSA157.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-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 with MolForge

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Related Compounds

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
ethyl 4-[[2-[(1S,8R,9S)-11-carbamoyl-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 18862808
4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 21227000
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
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)-ene-11-carboxamide
CID 21227036
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-(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-(4-sulfamoylphenyl)acetamide
CID 18862110
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)C2C(=O)N(C(N)=O)C(=O)C2S3)cc1.
What is the InChIKey of 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?
The InChIKey is HPXQCELEIOWQJS-GTPINHCMSA-N. The full InChI is InChI=1S/C24H20N4O7S3/c1-2-35-22(32)11-5-7-12(8-6-11)26-14(29)10-27-21-18(38-24(27)34)15(13-4-3-9-36-13)16-17(37-21)20(31)28(19(16)30)23(25)33/h3-9,15-17H,2,10H2,1H3,(H2,25,33)(H,26,29)/t15-,16?,17?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 572.65 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43846540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).