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

C22H18ClN3O3S2 — CID 78581993

IUPAC(8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCN(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
InChIInChI=1S/C22H18ClN3O3S2/c1-25(2)13-7-3-11(4-8-13)15-16-18(30-19-17(15)31-22(29)24-19)21(28)26(20(16)27)14-9-5-12(23)6-10-14/h3-10,15-16,18H,1-2H3,(H,24,29)/t15-,16?,18?/m1/s1
InChIKeyMQXGEZSXLFTASI-KLHKWILBSA-N
MW471.99 g/mol
LogP3.95
Rot. Bonds3

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

(8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78581993) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is (8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID78581993
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC Name(8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCN(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
InChIInChI=1S/C22H18ClN3O3S2/c1-25(2)13-7-3-11(4-8-13)15-16-18(30-19-17(15)31-22(29)24-19)21(28)26(20(16)27)14-9-5-12(23)6-10-14/h3-10,15-16,18H,1-2H3,(H,24,29)/t15-,16?,18?/m1/s1
InChIKeyMQXGEZSXLFTASI-KLHKWILBSA-N
XLogP3.95
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51515471
(1R,8R,9R)-8-(4-chlorophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251644
8-(4-chlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850027
8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850139
(8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578628
(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251337
11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849918
(1R,8R,9R)-11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251351
(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251637
(8S)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578693
8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 3639154
(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578603

Frequently Asked Questions

What is the IUPAC name of (8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78581993) is (8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.
What is the InChIKey of (8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is MQXGEZSXLFTASI-KLHKWILBSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-25(2)13-7-3-11(4-8-13)15-16-18(30-19-17(15)31-22(29)24-19)21(28)26(20(16)27)14-9-5-12(23)6-10-14/h3-10,15-16,18H,1-2H3,(H,24,29)/t15-,16?,18?/m1/s1.
What are the key properties of (8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 471.99 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78581993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).