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

C25H40O3S — CID 144709503

IUPAC2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate
SMILESCCCCCCC(=O)OC.CO.c1ccc2sc(CCCC3CCCC3)cc2c1
InChIInChI=1S/C16H20S.C8H16O2.CH4O/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;1-2/h3-4,9,11-13H,1-2,5-8,10H2;3-7H2,1-2H3;2H,1H3
InChIKeyQRWBIDBINPQSOT-UHFFFAOYSA-N
MW420.66 g/mol
LogP7.15
Rot. Bonds9

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

2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate (PubChem CID 144709503) has the molecular formula C25H40O3S and a molecular weight of 420.66 g/mol. Its IUPAC name is 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate.

Molecular Properties

Compound Name2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate
PubChem CID144709503
Molecular FormulaC25H40O3S
Molecular Weight420.66 g/mol
Exact Mass420.27
IUPAC Name2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate
SMILESCCCCCCC(=O)OC.CO.c1ccc2sc(CCCC3CCCC3)cc2c1
InChIInChI=1S/C16H20S.C8H16O2.CH4O/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;1-2/h3-4,9,11-13H,1-2,5-8,10H2;3-7H2,1-2H3;2H,1H3
InChIKeyQRWBIDBINPQSOT-UHFFFAOYSA-N
XLogP7.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate?
The IUPAC name of 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate (CID 144709503) is 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate.
What is the SMILES notation for 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate?
The canonical SMILES for 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate is CCCCCCC(=O)OC.CO.c1ccc2sc(CCCC3CCCC3)cc2c1.
What is the InChIKey of 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate?
The InChIKey is QRWBIDBINPQSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S.C8H16O2.CH4O/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;1-2/h3-4,9,11-13H,1-2,5-8,10H2;3-7H2,1-2H3;2H,1H3.
What are the key properties of 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate?
2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate has a molecular weight of 420.66 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate is sourced from PubChem (CID 144709503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).