[3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate

C22H17NO4S — CID 124723957

IUPAC[3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)c1)c1cccs1
InChIInChI=1S/C22H17NO4S/c24-20-18-13-6-7-14(16-10-15(13)16)19(18)21(25)23(20)11-3-1-4-12(9-11)27-22(26)17-5-2-8-28-17/h1-9,13-16,18-19H,10H2/t13-,14-,15-,16-,18-,19+/m0/s1
InChIKeyXOKDEVYCBJLIER-JLZSVDHQSA-N
MW391.45 g/mol
LogP3.52
Rot. Bonds3

About [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate

[3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate (PubChem CID 124723957) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
PubChem CID124723957
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name[3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)c1)c1cccs1
InChIInChI=1S/C22H17NO4S/c24-20-18-13-6-7-14(16-10-15(13)16)19(18)21(25)23(20)11-3-1-4-12(9-11)27-22(26)17-5-2-8-28-17/h1-9,13-16,18-19H,10H2/t13-,14-,15-,16-,18-,19+/m0/s1
InChIKeyXOKDEVYCBJLIER-JLZSVDHQSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate with MolForge

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Related Compounds

[3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 98279349
[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] acetate
CID 98072295
[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
CID 124780949
[2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
CID 124780948
[2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
CID 98106020
[3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-fluorobenzoate
CID 98124834
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] thiophene-2-carboxylate
CID 98339403
(3-methylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98279378
[3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2,4-dichlorobenzoate
CID 124712515
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 7279949
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 27903202
(4-formylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98284485

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate (CID 124723957) is [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate is O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)c1)c1cccs1.
What is the InChIKey of [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate?
The InChIKey is XOKDEVYCBJLIER-JLZSVDHQSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-20-18-13-6-7-14(16-10-15(13)16)19(18)21(25)23(20)11-3-1-4-12(9-11)27-22(26)17-5-2-8-28-17/h1-9,13-16,18-19H,10H2/t13-,14-,15-,16-,18-,19+/m0/s1.
What are the key properties of [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate?
[3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 124723957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).