7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one

C17H23NOS — CID 116578159

IUPAC7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one
SMILESCCC(CCN)CCC(=O)Cc1csc2ccccc12
InChIInChI=1S/C17H23NOS/c1-2-13(9-10-18)7-8-15(19)11-14-12-20-17-6-4-3-5-16(14)17/h3-6,12-13H,2,7-11,18H2,1H3
InChIKeyVCUYKGCPCYOFDZ-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.17
Rot. Bonds8

About 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one

7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one (PubChem CID 116578159) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one
PubChem CID116578159
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one
SMILESCCC(CCN)CCC(=O)Cc1csc2ccccc12
InChIInChI=1S/C17H23NOS/c1-2-13(9-10-18)7-8-15(19)11-14-12-20-17-6-4-3-5-16(14)17/h3-6,12-13H,2,7-11,18H2,1H3
InChIKeyVCUYKGCPCYOFDZ-UHFFFAOYSA-N
XLogP4.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 116578212
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N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251699
5-(1-benzothiophen-3-yl)-3-methylpentan-1-amine
CID 65300535
1-(1-benzothiophen-3-yl)-4-(2-methoxyethoxy)butan-2-one
CID 102927339
8-amino-6-ethyloctan-3-one
CID 116578085
5-(2-aminoethyl)-1-(2-chlorophenyl)octan-2-one
CID 116582920
7-amino-1-(2-chloro-4-fluorophenyl)-5-ethylheptan-2-one
CID 116578233
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
1-[4-(aminomethyl)phenyl]-2-(1-benzothiophen-3-yl)ethanone
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6-amino-4-ethyl-1-thiophen-3-ylhexan-1-one
CID 116578135

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one?
The IUPAC name of 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one (CID 116578159) is 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one.
What is the SMILES notation for 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one?
The canonical SMILES for 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one is CCC(CCN)CCC(=O)Cc1csc2ccccc12.
What is the InChIKey of 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one?
The InChIKey is VCUYKGCPCYOFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-2-13(9-10-18)7-8-15(19)11-14-12-20-17-6-4-3-5-16(14)17/h3-6,12-13H,2,7-11,18H2,1H3.
What are the key properties of 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one?
7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one has a molecular weight of 289.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one is sourced from PubChem (CID 116578159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).