2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate

C24H36O2S — CID 144709525

IUPAC2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate
SMILESCCCCCCC(=O)OC.c1ccc2sc(CCCC3CCCC3)cc2c1
InChIInChI=1S/C16H20S.C8H16O2/c1-2-7-13(6-1)8-5-10-15-12-14-9-3-4-11-16(14)17-15;1-3-4-5-6-7-8(9)10-2/h3-4,9,11-13H,1-2,5-8,10H2;3-7H2,1-2H3
InChIKeyBHLHRMRTJNEJBI-UHFFFAOYSA-N
MW388.62 g/mol
LogP7.54
Rot. Bonds9

About 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate

2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate (PubChem CID 144709525) has the molecular formula C24H36O2S and a molecular weight of 388.62 g/mol. Its IUPAC name is 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate.

Molecular Properties

Compound Name2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate
PubChem CID144709525
Molecular FormulaC24H36O2S
Molecular Weight388.62 g/mol
Exact Mass388.24
IUPAC Name2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate
SMILESCCCCCCC(=O)OC.c1ccc2sc(CCCC3CCCC3)cc2c1
InChIInChI=1S/C16H20S.C8H16O2/c1-2-7-13(6-1)8-5-10-15-12-14-9-3-4-11-16(14)17-15;1-3-4-5-6-7-8(9)10-2/h3-4,9,11-13H,1-2,5-8,10H2;3-7H2,1-2H3
InChIKeyBHLHRMRTJNEJBI-UHFFFAOYSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate
CID 144709503
2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
CID 144709534
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate
CID 155313850
1-cyclopentylhenicosan-4-one
CID 521722
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate?
The IUPAC name of 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate (CID 144709525) is 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate.
What is the SMILES notation for 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate?
The canonical SMILES for 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate is CCCCCCC(=O)OC.c1ccc2sc(CCCC3CCCC3)cc2c1.
What is the InChIKey of 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate?
The InChIKey is BHLHRMRTJNEJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S.C8H16O2/c1-2-7-13(6-1)8-5-10-15-12-14-9-3-4-11-16(14)17-15;1-3-4-5-6-7-8(9)10-2/h3-4,9,11-13H,1-2,5-8,10H2;3-7H2,1-2H3.
What are the key properties of 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate?
2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate has a molecular weight of 388.62 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate is sourced from PubChem (CID 144709525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).