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

C31H24ClN3O7S2 — CID 19248188

IUPACethyl 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
SMILESCCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C4=C(N(C(=O)S4)CC(=O)NC5=CC=C(C=C5)O)S[C@H]3C2=O)C6=CC=C(C=C6)Cl
InChIInChI=1S/C31H24ClN3O7S2/c1-2-42-30(40)17-5-11-20(12-6-17)35-27(38)24-23(16-3-7-18(32)8-4-16)26-29(43-25(24)28(35)39)34(31(41)44-26)15-22(37)33-19-9-13-21(36)14-10-19/h3-14,23-25,36H,2,15H2,1H3,(H,33,37)/t23-,24-,25+/m0/s1
InChIKeyRDLHATOIHSJYQX-CCDWMCETSA-N
MW650.10 g/mol
LogP4.70
Rot. Bonds8

About 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

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 (PubChem CID 19248188) has the molecular formula C31H24ClN3O7S2 and a molecular weight of 650.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID19248188
Molecular FormulaC31H24ClN3O7S2
Molecular Weight650.10 g/mol
Exact Mass649.07
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C4=C(N(C(=O)S4)CC(=O)NC5=CC=C(C=C5)O)S[C@H]3C2=O)C6=CC=C(C=C6)Cl
InChIInChI=1S/C31H24ClN3O7S2/c1-2-42-30(40)17-5-11-20(12-6-17)35-27(38)24-23(16-3-7-18(32)8-4-16)26-29(43-25(24)28(35)39)34(31(41)44-26)15-22(37)33-19-9-13-21(36)14-10-19/h3-14,23-25,36H,2,15H2,1H3,(H,33,37)/t23-,24-,25+/m0/s1
InChIKeyRDLHATOIHSJYQX-CCDWMCETSA-N
XLogP4.70
TPSA184.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity1210

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.10
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C4=C(N(C(=O)S4)CC(=O)NC5=CC=C(C=C5)O)S[C@H]3C2=O)C6=CC=C(C=C6)Cl.
What is the InChIKey of 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?
The InChIKey is RDLHATOIHSJYQX-CCDWMCETSA-N. The full InChI is InChI=1S/C31H24ClN3O7S2/c1-2-42-30(40)17-5-11-20(12-6-17)35-27(38)24-23(16-3-7-18(32)8-4-16)26-29(43-25(24)28(35)39)34(31(41)44-26)15-22(37)33-19-9-13-21(36)14-10-19/h3-14,23-25,36H,2,15H2,1H3,(H,33,37)/t23-,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 650.10 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19248188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).