ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C29H22FN3O7S2 — CID 16635019

IUPACethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)[C@H](c4ccco4)C3C2=O)cc1
InChIInChI=1S/C29H22FN3O7S2/c1-2-39-28(37)15-5-11-18(12-6-15)33-25(35)22-21(19-4-3-13-40-19)24-27(41-23(22)26(33)36)32(29(38)42-24)14-20(34)31-17-9-7-16(30)8-10-17/h3-13,21-23H,2,14H2,1H3,(H,31,34)/t21-,22?,23?/m1/s1
InChIKeyFRCRDNNZNVPECW-DDRJZQQSSA-N
MW607.64 g/mol
LogP4.25
Rot. Bonds7

About ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 16635019) has the molecular formula C29H22FN3O7S2 and a molecular weight of 607.64 g/mol. Its IUPAC name is ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
PubChem CID16635019
Molecular FormulaC29H22FN3O7S2
Molecular Weight607.64 g/mol
Exact Mass607.09
IUPAC Nameethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)[C@H](c4ccco4)C3C2=O)cc1
InChIInChI=1S/C29H22FN3O7S2/c1-2-39-28(37)15-5-11-18(12-6-15)33-25(35)22-21(19-4-3-13-40-19)24-27(41-23(22)26(33)36)32(29(38)42-24)14-20(34)31-17-9-7-16(30)8-10-17/h3-13,21-23H,2,14H2,1H3,(H,31,34)/t21-,22?,23?/m1/s1
InChIKeyFRCRDNNZNVPECW-DDRJZQQSSA-N
XLogP4.25
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.64
LogP ≤ 54.25
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-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(8S)-8-(furan-2-yl)-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 16635091
ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248120
ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-4-[2-(3-methylanilino)-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 19248210
ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-4-[2-(2-methylanilino)-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 19248225
2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 16636391
N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249155
ethyl 4-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16635076
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-[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
2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 19249830
ethyl 4-[[2-[8-(4-tert-butylphenyl)-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 43848760
ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-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 16636330

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
The IUPAC name of ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 16635019) is ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.
What is the SMILES notation for ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
The canonical SMILES for ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)[C@H](c4ccco4)C3C2=O)cc1.
What is the InChIKey of ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
The InChIKey is FRCRDNNZNVPECW-DDRJZQQSSA-N. The full InChI is InChI=1S/C29H22FN3O7S2/c1-2-39-28(37)15-5-11-18(12-6-15)33-25(35)22-21(19-4-3-13-40-19)24-27(41-23(22)26(33)36)32(29(38)42-24)14-20(34)31-17-9-7-16(30)8-10-17/h3-13,21-23H,2,14H2,1H3,(H,31,34)/t21-,22?,23?/m1/s1.
What are the key properties of ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 607.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 16635019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).