(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

C21H15BrN2O4S3 — CID 98156924

IUPAC(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
SMILESCOc1cc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)ccc1O
InChIInChI=1S/C21H15BrN2O4S3/c1-28-13-8-9(2-7-12(13)25)14-15-17(30-18-16(14)31-21(29)23-18)20(27)24(19(15)26)11-5-3-10(22)4-6-11/h2-8,14-15,17,25H,1H3,(H,23,29)/t14-,15+,17+/m0/s1
InChIKeyAFIUQMHIBIXQDP-ZMSDIMECSA-N
MW535.47 g/mol
LogP5.08
Rot. Bonds3

About (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

(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 (PubChem CID 98156924) has the molecular formula C21H15BrN2O4S3 and a molecular weight of 535.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98156924
Molecular FormulaC21H15BrN2O4S3
Molecular Weight535.47 g/mol
Exact Mass533.94
IUPAC Name(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
SMILESCOc1cc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)ccc1O
InChIInChI=1S/C21H15BrN2O4S3/c1-28-13-8-9(2-7-12(13)25)14-15-17(30-18-16(14)31-21(29)23-18)20(27)24(19(15)26)11-5-3-10(22)4-6-11/h2-8,14-15,17,25H,1H3,(H,23,29)/t14-,15+,17+/m0/s1
InChIKeyAFIUQMHIBIXQDP-ZMSDIMECSA-N
XLogP5.08
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.08
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,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,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
(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
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
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
(1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-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 43849261
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
11-(4-bromophenyl)-8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43851937
(8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578492
(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
2-[4-[11-(4-bromophenyl)-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-fluorophenyl)acetamide
CID 43851933

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2c3sc(=S)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)ccc1O.
What is the InChIKey of (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?
The InChIKey is AFIUQMHIBIXQDP-ZMSDIMECSA-N. The full InChI is InChI=1S/C21H15BrN2O4S3/c1-28-13-8-9(2-7-12(13)25)14-15-17(30-18-16(14)31-21(29)23-18)20(27)24(19(15)26)11-5-3-10(22)4-6-11/h2-8,14-15,17,25H,1H3,(H,23,29)/t14-,15+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.47 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98156924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).