(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16636354) has the molecular formula C27H23ClFN3O4S2 and a molecular weight of 572.08 g/mol. Its IUPAC name is (8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID	16636354
Molecular Formula	C27H23ClFN3O4S2
Molecular Weight	572.08 g/mol
Exact Mass	571.08
IUPAC Name	(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILES	O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)N1CCCCC1
InChI	InChI=1S/C27H23ClFN3O4S2/c28-16-6-4-15(5-7-16)20-21-22(25(35)32(24(21)34)18-10-8-17(29)9-11-18)37-26-23(20)38-27(36)31(26)14-19(33)30-12-2-1-3-13-30/h4-11,20-22H,1-3,12-14H2/t20-,21?,22?/m1/s1
InChIKey	TYGNPNIAHLGVSU-ITAUSPCMSA-N
XLogP	4.51
TPSA	79.69 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16636354) is (8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)N1CCCCC1.

What is the InChIKey of (8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is TYGNPNIAHLGVSU-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H23ClFN3O4S2/c28-16-6-4-15(5-7-16)20-21-22(25(35)32(24(21)34)18-10-8-17(29)9-11-18)37-26-23(20)38-27(36)31(26)14-19(33)30-12-2-1-3-13-30/h4-11,20-22H,1-3,12-14H2/t20-,21?,22?/m1/s1.

What are the key properties of (8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 572.08 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16636354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).