1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine

C24H30FNS — CID 142208596

IUPAC1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine
SMILESC=C1CCC(/C=C/CCc2ccc(F)cc2)N1Cc1ccc(CCCC)s1
InChIInChI=1S/C24H30FNS/c1-3-4-9-23-16-17-24(27-23)18-26-19(2)10-15-22(26)8-6-5-7-20-11-13-21(25)14-12-20/h6,8,11-14,16-17,22H,2-5,7,9-10,15,18H2,1H3/b8-6+
InChIKeyAIFSGVCZXFQKSQ-SOFGYWHQSA-N
MW383.58 g/mol
LogP6.90
Rot. Bonds9

About 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine

1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine (PubChem CID 142208596) has the molecular formula C24H30FNS and a molecular weight of 383.58 g/mol. Its IUPAC name is 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine.

Molecular Properties

Compound Name1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine
PubChem CID142208596
Molecular FormulaC24H30FNS
Molecular Weight383.58 g/mol
Exact Mass383.21
IUPAC Name1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine
SMILESC=C1CCC(/C=C/CCc2ccc(F)cc2)N1Cc1ccc(CCCC)s1
InChIInChI=1S/C24H30FNS/c1-3-4-9-23-16-17-24(27-23)18-26-19(2)10-15-22(26)8-6-5-7-20-11-13-21(25)14-12-20/h6,8,11-14,16-17,22H,2-5,7,9-10,15,18H2,1H3/b8-6+
InChIKeyAIFSGVCZXFQKSQ-SOFGYWHQSA-N
XLogP6.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
CID 10136731
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
CID 142208351
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
1-(4-butylphenyl)-N-[(4-fluorophenyl)methylideneamino]methanimine
CID 140983623
1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione
CID 142208434
1-butyl-4-[(E)-hex-3-enyl]benzene
CID 91565101
2,5-diheptylthiophene
CID 607114
1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 77417120
1-fluoro-4-propylbenzene
CID 2737505
4-[(5-butylthiophen-2-yl)methyl]-2-(trifluoromethyl)morpholine
CID 56871312
(2S)-3-(5-butylthiophen-2-yl)-2-methylpropan-1-ol
CID 15156705

Frequently Asked Questions

What is the IUPAC name of 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine?
The IUPAC name of 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine (CID 142208596) is 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine.
What is the SMILES notation for 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine?
The canonical SMILES for 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine is C=C1CCC(/C=C/CCc2ccc(F)cc2)N1Cc1ccc(CCCC)s1.
What is the InChIKey of 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine?
The InChIKey is AIFSGVCZXFQKSQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H30FNS/c1-3-4-9-23-16-17-24(27-23)18-26-19(2)10-15-22(26)8-6-5-7-20-11-13-21(25)14-12-20/h6,8,11-14,16-17,22H,2-5,7,9-10,15,18H2,1H3/b8-6+.
What are the key properties of 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine?
1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine has a molecular weight of 383.58 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine is sourced from PubChem (CID 142208596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).