5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one

C15H19NOS — CID 115236729

IUPAC5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
SMILESCC(=O)CCCNCCc1csc2ccccc12
InChIInChI=1S/C15H19NOS/c1-12(17)5-4-9-16-10-8-13-11-18-15-7-3-2-6-14(13)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3
InChIKeyZZHSCHWJHMNLDC-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.40
Rot. Bonds7

About 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one

5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one (PubChem CID 115236729) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one.

Molecular Properties

Compound Name5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
PubChem CID115236729
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
SMILESCC(=O)CCCNCCc1csc2ccccc12
InChIInChI=1S/C15H19NOS/c1-12(17)5-4-9-16-10-8-13-11-18-15-7-3-2-6-14(13)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3
InChIKeyZZHSCHWJHMNLDC-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
ethyl 4-(1-benzothiophen-3-ylmethylamino)butanoate
CID 64578346
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135498
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine
CID 115120046
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116847650
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 112837044
4-(1-benzothiophen-3-yl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433107
N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251699
methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate
CID 87020534

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one?
The IUPAC name of 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one (CID 115236729) is 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one.
What is the SMILES notation for 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one?
The canonical SMILES for 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one is CC(=O)CCCNCCc1csc2ccccc12.
What is the InChIKey of 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one?
The InChIKey is ZZHSCHWJHMNLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-12(17)5-4-9-16-10-8-13-11-18-15-7-3-2-6-14(13)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3.
What are the key properties of 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one?
5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one has a molecular weight of 261.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one is sourced from PubChem (CID 115236729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).