(8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

About (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16635559) has the molecular formula C27H24ClN3O6S2 and a molecular weight of 586.09 g/mol. Its IUPAC name is (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name	(8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID	16635559
Molecular Formula	C27H24ClN3O6S2
Molecular Weight	586.09 g/mol
Exact Mass	585.08
IUPAC Name	(8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILES	COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)[C@H](c4ccc(Cl)cc4)C3C2=O)cc1
InChI	InChI=1S/C27H24ClN3O6S2/c1-36-18-8-6-17(7-9-18)31-24(33)21-20(15-2-4-16(28)5-3-15)23-26(38-22(21)25(31)34)30(27(35)39-23)14-19(32)29-10-12-37-13-11-29/h2-9,20-22H,10-14H2,1H3/t20-,21?,22?/m1/s1
InChIKey	XJVZGYMOPWRLHC-ITAUSPCMSA-N
XLogP	3.23
TPSA	98.15 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16635559) is (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)[C@H](c4ccc(Cl)cc4)C3C2=O)cc1.

What is the InChIKey of (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is XJVZGYMOPWRLHC-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H24ClN3O6S2/c1-36-18-8-6-17(7-9-18)31-24(33)21-20(15-2-4-16(28)5-3-15)23-26(38-22(21)25(31)34)30(27(35)39-23)14-19(32)29-10-12-37-13-11-29/h2-9,20-22H,10-14H2,1H3/t20-,21?,22?/m1/s1.

What are the key properties of (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 586.09 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16635559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).