(8S)-11-(4-bromophenyl)-8-(2-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)-11-(4-bromophenyl)-8-(2-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)-11-(4-bromophenyl)-8-(2-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 16634672) has the molecular formula C27H24BrN3O6S2 and a molecular weight of 630.54 g/mol. Its IUPAC name is (8S)-11-(4-bromophenyl)-8-(2-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)-11-(4-bromophenyl)-8-(2-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	16634672
Molecular Formula	C27H24BrN3O6S2
Molecular Weight	630.54 g/mol
Exact Mass	629.03
IUPAC Name	(8S)-11-(4-bromophenyl)-8-(2-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	COc1ccccc1[C@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21
InChI	InChI=1S/C27H24BrN3O6S2/c1-36-18-5-3-2-4-17(18)20-21-22(25(34)31(24(21)33)16-8-6-15(28)7-9-16)38-26-23(20)39-27(35)30(26)14-19(32)29-10-12-37-13-11-29/h2-9,20-22H,10-14H2,1H3/t20-,21?,22?/m1/s1
InChIKey	VZQSJMMJIQKIMK-ITAUSPCMSA-N
XLogP	3.34
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	630.54
LogP ≤ 5	3.34
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)-11-(4-bromophenyl)-8-(2-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)-11-(4-bromophenyl)-8-(2-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 16634672) is (8S)-11-(4-bromophenyl)-8-(2-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)-11-(4-bromophenyl)-8-(2-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)-11-(4-bromophenyl)-8-(2-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 COc1ccccc1[C@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21.

What is the InChIKey of (8S)-11-(4-bromophenyl)-8-(2-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 VZQSJMMJIQKIMK-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H24BrN3O6S2/c1-36-18-5-3-2-4-17(18)20-21-22(25(34)31(24(21)33)16-8-6-15(28)7-9-16)38-26-23(20)39-27(35)30(26)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)-11-(4-bromophenyl)-8-(2-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)-11-(4-bromophenyl)-8-(2-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 630.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-bromophenyl)-8-(2-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 16634672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).