(E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine

C14H19NO4S — CID 6447306

IUPAC(E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine
SMILESCN1CCC(C)(c2ccsc2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H15NS.C4H4O4/c1-10(4-5-11(2)8-10)9-3-6-12-7-9;5-3(6)1-2-4(7)8/h3,6-7H,4-5,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWJHYHBLAZYWSKK-WLHGVMLRSA-N
MW297.38 g/mol
LogP2.05
Rot. Bonds3

About (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine

(E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine (PubChem CID 6447306) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine
PubChem CID6447306
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine
SMILESCN1CCC(C)(c2ccsc2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H15NS.C4H4O4/c1-10(4-5-11(2)8-10)9-3-6-12-7-9;5-3(6)1-2-4(7)8/h3,6-7H,4-5,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWJHYHBLAZYWSKK-WLHGVMLRSA-N
XLogP2.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine?
The IUPAC name of (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine (CID 6447306) is (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine?
The canonical SMILES for (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine is CN1CCC(C)(c2ccsc2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine?
The InChIKey is WJHYHBLAZYWSKK-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H15NS.C4H4O4/c1-10(4-5-11(2)8-10)9-3-6-12-7-9;5-3(6)1-2-4(7)8/h3,6-7H,4-5,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine?
(E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine has a molecular weight of 297.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1,3-dimethyl-3-thiophen-3-ylpyrrolidine is sourced from PubChem (CID 6447306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).