(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

C22H18N2O5S2 — CID 92541600

IUPAC(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
SMILESCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C22H18N2O5S2/c1-10-3-6-12(7-4-10)24-20(26)16-15(11-5-8-13(25)14(9-11)29-2)17-19(23-22(28)31-17)30-18(16)21(24)27/h3-9,15-16,18,25H,1-2H3,(H,23,28)/t15-,16+,18+/m1/s1
InChIKeyLQRXVRDYPFEJOP-RYRKJORJSA-N
MW454.53 g/mol
LogP3.25
Rot. Bonds3

About (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

(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 (PubChem CID 92541600) has the molecular formula C22H18N2O5S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92541600
Molecular FormulaC22H18N2O5S2
Molecular Weight454.53 g/mol
Exact Mass454.07
IUPAC Name(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
SMILESCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C22H18N2O5S2/c1-10-3-6-12(7-4-10)24-20(26)16-15(11-5-8-13(25)14(9-11)29-2)17-19(23-22(28)31-17)30-18(16)21(24)27/h3-9,15-16,18,25H,1-2H3,(H,23,28)/t15-,16+,18+/m1/s1
InChIKeyLQRXVRDYPFEJOP-RYRKJORJSA-N
XLogP3.25
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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,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
(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
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
(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
(1R,8R,9R)-8-(3-ethoxy-4-hydroxyphenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251641
(8S)-8-(3-ethoxy-4-hydroxyphenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581582
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)ccc1O.
What is the InChIKey of (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?
The InChIKey is LQRXVRDYPFEJOP-RYRKJORJSA-N. The full InChI is InChI=1S/C22H18N2O5S2/c1-10-3-6-12(7-4-10)24-20(26)16-15(11-5-8-13(25)14(9-11)29-2)17-19(23-22(28)31-17)30-18(16)21(24)27/h3-9,15-16,18,25H,1-2H3,(H,23,28)/t15-,16+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.53 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92541600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).