[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

C20H15Br2NO4S — CID 98339403

IUPAC[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
SMILESO=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1)c1cccs1
InChIInChI=1S/C20H15Br2NO4S/c21-16-11-8-12(17(16)22)15-14(11)18(24)23(19(15)25)9-3-5-10(6-4-9)27-20(26)13-2-1-7-28-13/h1-7,11-12,14-17H,8H2/t11-,12-,14-,15-,16-,17+/m1/s1
InChIKeyVQZRLGNMYZHDBJ-RZRDZNJRSA-N
MW525.22 g/mol
LogP4.25
Rot. Bonds3

About [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

[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 (PubChem CID 98339403) has the molecular formula C20H15Br2NO4S and a molecular weight of 525.22 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID98339403
Molecular FormulaC20H15Br2NO4S
Molecular Weight525.22 g/mol
Exact Mass522.91
IUPAC Name[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
SMILESO=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1)c1cccs1
InChIInChI=1S/C20H15Br2NO4S/c21-16-11-8-12(17(16)22)15-14(11)18(24)23(19(15)25)9-3-5-10(6-4-9)27-20(26)13-2-1-7-28-13/h1-7,11-12,14-17H,8H2/t11-,12-,14-,15-,16-,17+/m1/s1
InChIKeyVQZRLGNMYZHDBJ-RZRDZNJRSA-N
XLogP4.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.22
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3737327
[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
[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 11903850
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate
CID 3119390
[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3506619
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18390406
(1R,2S,6R,7S,8S,9R)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871625
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate
CID 124719415
[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 6566918
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
CID 3119391
[4-[(1R,2R,6S,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725383

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1)c1cccs1.
What is the InChIKey of [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?
The InChIKey is VQZRLGNMYZHDBJ-RZRDZNJRSA-N. The full InChI is InChI=1S/C20H15Br2NO4S/c21-16-11-8-12(17(16)22)15-14(11)18(24)23(19(15)25)9-3-5-10(6-4-9)27-20(26)13-2-1-7-28-13/h1-7,11-12,14-17H,8H2/t11-,12-,14-,15-,16-,17+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 525.22 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 98339403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).