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

C30H25N3O7S2 — CID 19248225

IUPACethyl 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
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccco4)c4sc(=O)n(CC(=O)Nc5ccccc5C)c4S[C@H]3C2=O)cc1
InChIInChI=1S/C30H25N3O7S2/c1-3-39-29(37)17-10-12-18(13-11-17)33-26(35)23-22(20-9-6-14-40-20)25-28(41-24(23)27(33)36)32(30(38)42-25)15-21(34)31-19-8-5-4-7-16(19)2/h4-14,22-24H,3,15H2,1-2H3,(H,31,34)/t22-,23-,24+/m0/s1
InChIKeyMHDWKPNFKJQAFW-KMDXXIMOSA-N
MW603.68 g/mol
LogP4.42
Rot. Bonds7

About 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

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 (PubChem CID 19248225) has the molecular formula C30H25N3O7S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID19248225
Molecular FormulaC30H25N3O7S2
Molecular Weight603.68 g/mol
Exact Mass603.11
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccco4)c4sc(=O)n(CC(=O)Nc5ccccc5C)c4S[C@H]3C2=O)cc1
InChIInChI=1S/C30H25N3O7S2/c1-3-39-29(37)17-10-12-18(13-11-17)33-26(35)23-22(20-9-6-14-40-20)25-28(41-24(23)27(33)36)32(30(38)42-25)15-21(34)31-19-8-5-4-7-16(19)2/h4-14,22-24H,3,15H2,1-2H3,(H,31,34)/t22-,23-,24+/m0/s1
InChIKeyMHDWKPNFKJQAFW-KMDXXIMOSA-N
XLogP4.42
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 54.42
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-[(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 with MolForge

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Related Compounds

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-[(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-[(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
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)-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-[4-(dimethylamino)phenyl]-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 19248226
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-[(8S)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16635064
ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248168
2-[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]-N-(4-methylphenyl)acetamide
CID 43848184
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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccco4)c4sc(=O)n(CC(=O)Nc5ccccc5C)c4S[C@H]3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is MHDWKPNFKJQAFW-KMDXXIMOSA-N. The full InChI is InChI=1S/C30H25N3O7S2/c1-3-39-29(37)17-10-12-18(13-11-17)33-26(35)23-22(20-9-6-14-40-20)25-28(41-24(23)27(33)36)32(30(38)42-25)15-21(34)31-19-8-5-4-7-16(19)2/h4-14,22-24H,3,15H2,1-2H3,(H,31,34)/t22-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.68 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19248225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).