(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

C22H18N2O5S2 — CID 19251641

IUPAC(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
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C22H18N2O5S2/c1-2-29-14-10-11(8-9-13(14)25)15-16-18(30-19-17(15)31-22(28)23-19)21(27)24(20(16)26)12-6-4-3-5-7-12/h3-10,15-16,18,25H,2H2,1H3,(H,23,28)/t15-,16-,18+/m0/s1
InChIKeyXPSBXCPKNNMBGL-XYJFISCASA-N
MW454.53 g/mol
LogP3.34
Rot. Bonds4

About (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

(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 (PubChem CID 19251641) has the molecular formula C22H18N2O5S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19251641
Molecular FormulaC22H18N2O5S2
Molecular Weight454.53 g/mol
Exact Mass454.07
IUPAC Name(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
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C22H18N2O5S2/c1-2-29-14-10-11(8-9-13(14)25)15-16-18(30-19-17(15)31-22(28)23-19)21(27)24(20(16)26)12-6-4-3-5-7-12/h3-10,15-16,18,25H,2H2,1H3,(H,23,28)/t15-,16-,18+/m0/s1
InChIKeyXPSBXCPKNNMBGL-XYJFISCASA-N
XLogP3.34
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.34
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

(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
(1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124837276
(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
ethyl 2-[2-methoxy-4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetate
CID 43852700
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
(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
2-[2-ethoxy-4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 19255120
2-[2-ethoxy-4-[(8S)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78579884
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]-2-ethoxyphenoxy]-N-phenylacetamide
CID 78580431
ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 19254873
8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850222
8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)ccc1O.
What is the InChIKey of (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?
The InChIKey is XPSBXCPKNNMBGL-XYJFISCASA-N. The full InChI is InChI=1S/C22H18N2O5S2/c1-2-29-14-10-11(8-9-13(14)25)15-16-18(30-19-17(15)31-22(28)23-19)21(27)24(20(16)26)12-6-4-3-5-7-12/h3-10,15-16,18,25H,2H2,1H3,(H,23,28)/t15-,16-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19251641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).