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

C18H17N3O5S3 — CID 21227212

IUPAC4-(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
SMILESO=C1NC(=O)C2C1Sc1c(sc(=O)n1CC(=O)N1CCOCC1)C2c1cccs1
InChIInChI=1S/C18H17N3O5S3/c22-10(20-3-5-26-6-4-20)8-21-17-14(29-18(21)25)11(9-2-1-7-27-9)12-13(28-17)16(24)19-15(12)23/h1-2,7,11-13H,3-6,8H2,(H,19,23,24)
InChIKeyWJODFVAVRLETIO-UHFFFAOYSA-N
MW451.55 g/mol
LogP0.71
Rot. Bonds3

About 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

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 (PubChem CID 21227212) has the molecular formula C18H17N3O5S3 and a molecular weight of 451.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID21227212
Molecular FormulaC18H17N3O5S3
Molecular Weight451.55 g/mol
Exact Mass451.03
IUPAC Name4-(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
SMILESO=C1NC(=O)C2C1Sc1c(sc(=O)n1CC(=O)N1CCOCC1)C2c1cccs1
InChIInChI=1S/C18H17N3O5S3/c22-10(20-3-5-26-6-4-20)8-21-17-14(29-18(21)25)11(9-2-1-7-27-9)12-13(28-17)16(24)19-15(12)23/h1-2,7,11-13H,3-6,8H2,(H,19,23,24)
InChIKeyWJODFVAVRLETIO-UHFFFAOYSA-N
XLogP0.71
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862962
(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
N-phenyl-2-(5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetamide
CID 21227120
ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16558397
(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
N-(4-chlorophenyl)-2-[(8R)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846612
N-(4-chlorophenyl)-2-[(1S,8R,9S)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862890
(1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19249480
(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 16636617
(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
(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 19249770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(=O)C2C1Sc1c(sc(=O)n1CC(=O)N1CCOCC1)C2c1cccs1.
What is the InChIKey of 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?
The InChIKey is WJODFVAVRLETIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S3/c22-10(20-3-5-26-6-4-20)8-21-17-14(29-18(21)25)11(9-2-1-7-27-9)12-13(28-17)16(24)19-15(12)23/h1-2,7,11-13H,3-6,8H2,(H,19,23,24).
What are the key properties of 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?
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 has a molecular weight of 451.55 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21227212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).