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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Related Compounds

Pizotifen Maleate
CID 11718531
1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260082
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260164
1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260183
Oxalic acid--1-benzyl-3-methyl-3-(thiophen-2-yl)pyrrolidine (1/1)
CID 3056245
1-Piperidineethanol, alpha-(beta-(2-thienyl)styryl)-, maleate
CID 6438264
Piperidine, 1-methyl-4-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-, maleate (1:1)
CID 6444669
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714
1-Propanamine, N,N-dimethyl-3-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene, (Z)-, (Z)-2-butenedioate (1:1)
CID 6446198
Pyrrolidine, 1-methyl-3-propyl-3-(2-thienyl)-, (E)-2-butenedioate
CID 6447304
Pyrrolidine, 1,3-dimethyl-3-(3-thienyl)-, (Z)-2-butenedioate
CID 6447306
Piperidine, 4-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-1-methyl-, (+-)-, (Z)-2-butenedioate (1:1)
CID 6449463

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).