[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C17H12ClNO5S — CID 7204411

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H12ClNO5S/c18-14-6-5-13(25-14)12(20)9-24-17(23)10-1-3-11(4-2-10)19-15(21)7-8-16(19)22/h1-6H,7-9H2
InChIKeyBGFRCYLQLLUCMJ-UHFFFAOYSA-N
MW377.81 g/mol
LogP3.09
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204411) has the molecular formula C17H12ClNO5S and a molecular weight of 377.81 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204411
Molecular FormulaC17H12ClNO5S
Molecular Weight377.81 g/mol
Exact Mass377.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H12ClNO5S/c18-14-6-5-13(25-14)12(20)9-24-17(23)10-1-3-11(4-2-10)19-15(21)7-8-16(19)22/h1-6H,7-9H2
InChIKeyBGFRCYLQLLUCMJ-UHFFFAOYSA-N
XLogP3.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 2680051
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 41216315
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 5116295
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 31653610
(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29381832
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 46603055
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204316
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943531
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888168
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781704
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204411) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is BGFRCYLQLLUCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5S/c18-14-6-5-13(25-14)12(20)9-24-17(23)10-1-3-11(4-2-10)19-15(21)7-8-16(19)22/h1-6H,7-9H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 377.81 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).