(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione

C23H20N2O4S3 — CID 35581235

IUPAC(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
SMILESCOc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1OC
InChIInChI=1S/C23H20N2O4S3/c1-11-4-7-13(8-5-11)25-21(26)17-16(12-6-9-14(28-2)15(10-12)29-3)18-20(24-23(30)32-18)31-19(17)22(25)27/h4-10,16-17,19H,1-3H3,(H,24,30)/t16-,17-,19+/m0/s1
InChIKeyUUWIJCAKRPTJOW-JENIJYKNSA-N
MW484.62 g/mol
LogP4.93
Rot. Bonds4

About (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione

(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione (PubChem CID 35581235) has the molecular formula C23H20N2O4S3 and a molecular weight of 484.62 g/mol. Its IUPAC name is (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione.

Molecular Properties

Compound Name(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
PubChem CID35581235
Molecular FormulaC23H20N2O4S3
Molecular Weight484.62 g/mol
Exact Mass484.06
IUPAC Name(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
SMILESCOc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1OC
InChIInChI=1S/C23H20N2O4S3/c1-11-4-7-13(8-5-11)25-21(26)17-16(12-6-9-14(28-2)15(10-12)29-3)18-20(24-23(30)32-18)31-19(17)22(25)27/h4-10,16-17,19H,1-3H3,(H,24,30)/t16-,17-,19+/m0/s1
InChIKeyUUWIJCAKRPTJOW-JENIJYKNSA-N
XLogP4.93
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,8R,9S)-8-(3-hydroxy-4-methoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 98423492
(1R,8R,9S)-11-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 98156924
(1S,8S,9R)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92541600
(1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251600
11-(4-bromophenyl)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849863
(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
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
9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
CID 18865793
2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19254222
11-(4-chlorophenyl)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849923
8-(4-methoxyphenyl)-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 18865978
(1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 122375077

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?
The IUPAC name of (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione (CID 35581235) is (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione.
What is the SMILES notation for (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?
The canonical SMILES for (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione is COc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1OC.
What is the InChIKey of (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?
The InChIKey is UUWIJCAKRPTJOW-JENIJYKNSA-N. The full InChI is InChI=1S/C23H20N2O4S3/c1-11-4-7-13(8-5-11)25-21(26)17-16(12-6-9-14(28-2)15(10-12)29-3)18-20(24-23(30)32-18)31-19(17)22(25)27/h4-10,16-17,19H,1-3H3,(H,24,30)/t16-,17-,19+/m0/s1.
What are the key properties of (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?
(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione has a molecular weight of 484.62 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione is sourced from PubChem (CID 35581235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).