(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

C25H25N3O4S2 — CID 19251637

IUPAC(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
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C25H25N3O4S2/c1-4-27(5-2)15-8-6-14(7-9-15)18-19-21(33-22-20(18)34-25(31)26-22)24(30)28(23(19)29)16-10-12-17(32-3)13-11-16/h6-13,18-19,21H,4-5H2,1-3H3,(H,26,31)/t18-,19-,21+/m0/s1
InChIKeyMLPSGQIWJHIHTO-IRFCIJBXSA-N
MW495.63 g/mol
LogP4.09
Rot. Bonds6

About (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

(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 (PubChem CID 19251637) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19251637
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Name(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
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C25H25N3O4S2/c1-4-27(5-2)15-8-6-14(7-9-15)18-19-21(33-22-20(18)34-25(31)26-22)24(30)28(23(19)29)16-10-12-17(32-3)13-11-16/h6-13,18-19,21H,4-5H2,1-3H3,(H,26,31)/t18-,19-,21+/m0/s1
InChIKeyMLPSGQIWJHIHTO-IRFCIJBXSA-N
XLogP4.09
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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
(1S,8R,9S)-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 92540129
(8S)-11-(4-methoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581252
(9S)-9-[4-(diethylamino)phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78579405
ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 19254702
(1S,8S,9R)-11-(4-ethoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 6559988
(1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251583
(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
2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 78580335
11-(4-methoxyphenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850154
(1S,8S,9S)-8-(4-methoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 1308429
(1R,8S,9R)-8-(4-methoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 27870591

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is MLPSGQIWJHIHTO-IRFCIJBXSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-4-27(5-2)15-8-6-14(7-9-15)18-19-21(33-22-20(18)34-25(31)26-22)24(30)28(23(19)29)16-10-12-17(32-3)13-11-16/h6-13,18-19,21H,4-5H2,1-3H3,(H,26,31)/t18-,19-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19251637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).