3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid

C20H23NO4S — CID 6447305

IUPAC3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid
SMILESCN1CCC(Cc2ccccc2)(c2cccs2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H19NS.C4H4O4/c1-17-10-9-16(13-17,15-8-5-11-18-15)12-14-6-3-2-4-7-14;5-3(6)1-2-4(7)8/h2-8,11H,9-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZABXTNONGSVUTC-WLHGVMLRSA-N
MW373.47 g/mol
LogP3.28
Rot. Bonds5

About 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid

3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid (PubChem CID 6447305) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid
PubChem CID6447305
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid
SMILESCN1CCC(Cc2ccccc2)(c2cccs2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H19NS.C4H4O4/c1-17-10-9-16(13-17,15-8-5-11-18-15)12-14-6-3-2-4-7-14;5-3(6)1-2-4(7)8/h2-8,11H,9-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZABXTNONGSVUTC-WLHGVMLRSA-N
XLogP3.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid?
The IUPAC name of 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid (CID 6447305) is 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid?
The canonical SMILES for 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid is CN1CCC(Cc2ccccc2)(c2cccs2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid?
The InChIKey is ZABXTNONGSVUTC-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H19NS.C4H4O4/c1-17-10-9-16(13-17,15-8-5-11-18-15)12-14-6-3-2-4-7-14;5-3(6)1-2-4(7)8/h2-8,11H,9-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid?
3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid has a molecular weight of 373.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-3-thiophen-2-ylpyrrolidine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6447305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).