ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate

About ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate

ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 19249849) has the molecular formula C26H23FN2O7S2 and a molecular weight of 558.61 g/mol. Its IUPAC name is ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

Molecular Properties

Compound Name	ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
PubChem CID	19249849
Molecular Formula	C26H23FN2O7S2
Molecular Weight	558.61 g/mol
Exact Mass	558.09
IUPAC Name	ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
SMILES	CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2
InChI	InChI=1S/C26H23FN2O7S2/c1-4-36-18(30)12-28-25-22(38-26(28)33)19(13-5-10-16(34-2)17(11-13)35-3)20-21(37-25)24(32)29(23(20)31)15-8-6-14(27)7-9-15/h5-11,19-21H,4,12H2,1-3H3/t19-,20-,21+/m0/s1
InChIKey	MVGQOKQYKPZVBQ-PCCBWWKXSA-N
XLogP	3.42
TPSA	104.14 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The IUPAC name of ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 19249849) is ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

What is the SMILES notation for ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The canonical SMILES for ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2.

What is the InChIKey of ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The InChIKey is MVGQOKQYKPZVBQ-PCCBWWKXSA-N. The full InChI is InChI=1S/C26H23FN2O7S2/c1-4-36-18(30)12-28-25-22(38-26(28)33)19(13-5-10-16(34-2)17(11-13)35-3)20-21(37-25)24(32)29(23(20)31)15-8-6-14(27)7-9-15/h5-11,19-21H,4,12H2,1-3H3/t19-,20-,21+/m0/s1.

What are the key properties of ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 558.61 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 19249849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).