2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C17H15NO4S — CID 51096159

IUPAC2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCCc1cccs1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C17H15NO4S/c19-15-6-7-16(20)18(15)13-4-1-3-12(11-13)17(21)22-9-8-14-5-2-10-23-14/h1-5,10-11H,6-9H2
InChIKeyKHBGCVLCCHIPDN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.80
Rot. Bonds5

About 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 51096159) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID51096159
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCCc1cccs1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C17H15NO4S/c19-15-6-7-16(20)18(15)13-4-1-3-12(11-13)17(21)22-9-8-14-5-2-10-23-14/h1-5,10-11H,6-9H2
InChIKeyKHBGCVLCCHIPDN-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-thiophen-2-ylethyl 3-(aminomethyl)benzoate
CID 54966662
2-(2,6-dichlorophenoxy)ethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204645
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204510
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
(2-morpholin-4-yl-2-oxoethyl) 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204669
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204640
(5-methyl-1,2-oxazol-3-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8951854
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204495
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 34651691
2-thiophen-2-ylethyl imidazo[1,2-a]pyridine-7-carboxylate
CID 75397455

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 51096159) is 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCCc1cccs1)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is KHBGCVLCCHIPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c19-15-6-7-16(20)18(15)13-4-1-3-12(11-13)17(21)22-9-8-14-5-2-10-23-14/h1-5,10-11H,6-9H2.
What are the key properties of 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 329.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 51096159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).