[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C25H20N2O8S — CID 2419646

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C25H20N2O8S/c28-22(26-9-11-27(12-10-26)24(30)19-5-3-13-34-19)15-35-25(31)16-7-8-18-21(14-16)36(32,33)20-6-2-1-4-17(20)23(18)29/h1-8,13-14H,9-12,15H2
InChIKeyZANJBQDAPGCARZ-UHFFFAOYSA-N
MW508.51 g/mol
LogP1.80
Rot. Bonds4

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2419646) has the molecular formula C25H20N2O8S and a molecular weight of 508.51 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2419646
Molecular FormulaC25H20N2O8S
Molecular Weight508.51 g/mol
Exact Mass508.09
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C25H20N2O8S/c28-22(26-9-11-27(12-10-26)24(30)19-5-3-13-34-19)15-35-25(31)16-7-8-18-21(14-16)36(32,33)20-6-2-1-4-17(20)23(18)29/h1-8,13-14H,9-12,15H2
InChIKeyZANJBQDAPGCARZ-UHFFFAOYSA-N
XLogP1.80
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2388350
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504418
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501305
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 29316129
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527643
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737584
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2397022
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25041601
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 2355144
2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600736
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519893

Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2419646) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is ZANJBQDAPGCARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O8S/c28-22(26-9-11-27(12-10-26)24(30)19-5-3-13-34-19)15-35-25(31)16-7-8-18-21(14-16)36(32,33)20-6-2-1-4-17(20)23(18)29/h1-8,13-14H,9-12,15H2.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 508.51 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2419646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).