2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid

C23H34O2S — CID 144709534

IUPAC2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
SMILESCCCCCCC(=O)O.c1ccc2sc(CCCC3CCCC3)cc2c1
InChIInChI=1S/C16H20S.C7H14O2/c1-2-7-13(6-1)8-5-10-15-12-14-9-3-4-11-16(14)17-15;1-2-3-4-5-6-7(8)9/h3-4,9,11-13H,1-2,5-8,10H2;2-6H2,1H3,(H,8,9)
InChIKeyVASGNNLUJMNOAP-UHFFFAOYSA-N
MW374.59 g/mol
LogP7.46
Rot. Bonds9

About 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid

2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid (PubChem CID 144709534) has the molecular formula C23H34O2S and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid.

Molecular Properties

Compound Name2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
PubChem CID144709534
Molecular FormulaC23H34O2S
Molecular Weight374.59 g/mol
Exact Mass374.23
IUPAC Name2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
SMILESCCCCCCC(=O)O.c1ccc2sc(CCCC3CCCC3)cc2c1
InChIInChI=1S/C16H20S.C7H14O2/c1-2-7-13(6-1)8-5-10-15-12-14-9-3-4-11-16(14)17-15;1-2-3-4-5-6-7(8)9/h3-4,9,11-13H,1-2,5-8,10H2;2-6H2,1H3,(H,8,9)
InChIKeyVASGNNLUJMNOAP-UHFFFAOYSA-N
XLogP7.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid 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-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate
CID 144709525
2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate
CID 144709503
(1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol
CID 134386792
2-butyl-1-benzothiophene
CID 70061043
4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 122015446
benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine
CID 142033420
ethane;octylcyclopentane;6-oxohexanoic acid
CID 142072660
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid
CID 142033492

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid?
The IUPAC name of 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid (CID 144709534) is 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid.
What is the SMILES notation for 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid?
The canonical SMILES for 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid is CCCCCCC(=O)O.c1ccc2sc(CCCC3CCCC3)cc2c1.
What is the InChIKey of 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid?
The InChIKey is VASGNNLUJMNOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S.C7H14O2/c1-2-7-13(6-1)8-5-10-15-12-14-9-3-4-11-16(14)17-15;1-2-3-4-5-6-7(8)9/h3-4,9,11-13H,1-2,5-8,10H2;2-6H2,1H3,(H,8,9).
What are the key properties of 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid?
2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid has a molecular weight of 374.59 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid is sourced from PubChem (CID 144709534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).