[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C20H12ClNO6S — CID 2674496

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H12ClNO6S/c21-17-6-5-16(29-17)15(23)10-28-20(26)11-3-4-13-14(8-11)19(25)22(18(13)24)9-12-2-1-7-27-12/h1-8H,9-10H2
InChIKeyMQPWYXWXTJGWGC-UHFFFAOYSA-N
MW429.84 g/mol
LogP3.83
Rot. Bonds6

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2674496) has the molecular formula C20H12ClNO6S and a molecular weight of 429.84 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2674496
Molecular FormulaC20H12ClNO6S
Molecular Weight429.84 g/mol
Exact Mass429.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H12ClNO6S/c21-17-6-5-16(29-17)15(23)10-28-20(26)11-3-4-13-14(8-11)19(25)22(18(13)24)9-12-2-1-7-27-12/h1-8H,9-10H2
InChIKeyMQPWYXWXTJGWGC-UHFFFAOYSA-N
XLogP3.83
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491125
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793266
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491106
[2-(diethylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490668
[2-(4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490989
[2-(benzylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2500126
(2,3,4,5,6-pentafluorophenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511203
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511157
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491136
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490568

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 2674496) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is O=C(OCC(=O)c1ccc(Cl)s1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MQPWYXWXTJGWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO6S/c21-17-6-5-16(29-17)15(23)10-28-20(26)11-3-4-13-14(8-11)19(25)22(18(13)24)9-12-2-1-7-27-12/h1-8H,9-10H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 429.84 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2674496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).