(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C21H21N3O7S2 — CID 18862966

IUPAC(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCOc1cc([C@@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3S[C@@H]3C(=O)NC(=O)[C@H]23)ccc1O
InChIInChI=1S/C21H21N3O7S2/c1-30-12-8-10(2-3-11(12)25)14-15-16(19(28)22-18(15)27)32-20-17(14)33-21(29)24(20)9-13(26)23-4-6-31-7-5-23/h2-3,8,14-16,25H,4-7,9H2,1H3,(H,22,27,28)/t14-,15+,16-/m0/s1
InChIKeyZGIYUYRWAGOSPV-XHSDSOJGSA-N
MW491.55 g/mol
LogP0.36
Rot. Bonds4

About (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 18862966) has the molecular formula C21H21N3O7S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID18862966
Molecular FormulaC21H21N3O7S2
Molecular Weight491.55 g/mol
Exact Mass491.08
IUPAC Name(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCOc1cc([C@@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3S[C@@H]3C(=O)NC(=O)[C@H]23)ccc1O
InChIInChI=1S/C21H21N3O7S2/c1-30-12-8-10(2-3-11(12)25)14-15-16(19(28)22-18(15)27)32-20-17(14)33-21(29)24(20)9-13(26)23-4-6-31-7-5-23/h2-3,8,14-16,25H,4-7,9H2,1H3,(H,22,27,28)/t14-,15+,16-/m0/s1
InChIKeyZGIYUYRWAGOSPV-XHSDSOJGSA-N
XLogP0.36
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

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Related Compounds

(8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43845968
(8R)-8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43846692
ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 21227574
N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 21227145
8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43848263
(1S,8R,9S)-4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862974
4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 21227212
(8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 103596505
(8R)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43846089
2-[(8R)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 43846617
ethyl 4-[(8R)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43846196
(1R,8R,9R)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19249228

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 18862966) is (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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)n(CC(=O)N4CCOCC4)c3S[C@@H]3C(=O)NC(=O)[C@H]23)ccc1O.
What is the InChIKey of (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is ZGIYUYRWAGOSPV-XHSDSOJGSA-N. The full InChI is InChI=1S/C21H21N3O7S2/c1-30-12-8-10(2-3-11(12)25)14-15-16(19(28)22-18(15)27)32-20-17(14)33-21(29)24(20)9-13(26)23-4-6-31-7-5-23/h2-3,8,14-16,25H,4-7,9H2,1H3,(H,22,27,28)/t14-,15+,16-/m0/s1.
What are the key properties of (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 491.55 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 18862966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).