(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

C22H18N2O4S3 — CID 98423492

IUPAC(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
SMILESCOc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1O
InChIInChI=1S/C22H18N2O4S3/c1-10-3-6-12(7-4-10)24-20(26)16-15(11-5-8-14(28-2)13(25)9-11)17-19(23-22(29)31-17)30-18(16)21(24)27/h3-9,15-16,18,25H,1-2H3,(H,23,29)/t15-,16+,18+/m0/s1
InChIKeyQEEHGGRIFOAGIG-LZLYRXPVSA-N
MW470.60 g/mol
LogP4.62
Rot. Bonds3

About (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

(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 (PubChem CID 98423492) has the molecular formula C22H18N2O4S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98423492
Molecular FormulaC22H18N2O4S3
Molecular Weight470.60 g/mol
Exact Mass470.04
IUPAC Name(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
SMILESCOc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1O
InChIInChI=1S/C22H18N2O4S3/c1-10-3-6-12(7-4-10)24-20(26)16-15(11-5-8-14(28-2)13(25)9-11)17-19(23-22(29)31-17)30-18(16)21(24)27/h3-9,15-16,18,25H,1-2H3,(H,23,29)/t15-,16+,18+/m0/s1
InChIKeyQEEHGGRIFOAGIG-LZLYRXPVSA-N
XLogP4.62
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
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,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
(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
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
(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
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
(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
ethyl 4-[(1R,8R,9R)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19251394
8-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849793
11-(4-bromophenyl)-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849851
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1O.
What is the InChIKey of (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?
The InChIKey is QEEHGGRIFOAGIG-LZLYRXPVSA-N. The full InChI is InChI=1S/C22H18N2O4S3/c1-10-3-6-12(7-4-10)24-20(26)16-15(11-5-8-14(28-2)13(25)9-11)17-19(23-22(29)31-17)30-18(16)21(24)27/h3-9,15-16,18,25H,1-2H3,(H,23,29)/t15-,16+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.60 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98423492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).