[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C20H11BrO6S2 — CID 2640568

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(OCC(=O)c1ccc(Br)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H11BrO6S2/c21-18-8-7-15(28-18)14(22)10-27-20(24)11-5-6-13-17(9-11)29(25,26)16-4-2-1-3-12(16)19(13)23/h1-9H,10H2
InChIKeyLUJFXBFDYZKWGJ-UHFFFAOYSA-N
MW491.34 g/mol
LogP3.93
Rot. Bonds4

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2640568) has the molecular formula C20H11BrO6S2 and a molecular weight of 491.34 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2640568
Molecular FormulaC20H11BrO6S2
Molecular Weight491.34 g/mol
Exact Mass489.92
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(OCC(=O)c1ccc(Br)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H11BrO6S2/c21-18-8-7-15(28-18)14(22)10-27-20(24)11-5-6-13-17(9-11)29(25,26)16-4-2-1-3-12(16)19(13)23/h1-9H,10H2
InChIKeyLUJFXBFDYZKWGJ-UHFFFAOYSA-N
XLogP3.93
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
CID 2099896
[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3985070
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 9-oxofluorene-2-carboxylate
CID 24619325
(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 17391386
2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
CID 53351147
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 23852805
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2640568) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(OCC(=O)c1ccc(Br)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is LUJFXBFDYZKWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrO6S2/c21-18-8-7-15(28-18)14(22)10-27-20(24)11-5-6-13-17(9-11)29(25,26)16-4-2-1-3-12(16)19(13)23/h1-9H,10H2.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 491.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2640568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).