ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate

C16H21NO2S — CID 62942009

IUPACethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1csc2ccccc12
InChIInChI=1S/C16H21NO2S/c1-3-19-16(18)9-11(2)8-14(17)13-10-20-15-7-5-4-6-12(13)15/h4-7,10-11,14H,3,8-9,17H2,1-2H3
InChIKeyGLIIKINFMWQAOQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.88
Rot. Bonds6

About ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate

ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate (PubChem CID 62942009) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate
PubChem CID62942009
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Nameethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1csc2ccccc12
InChIInChI=1S/C16H21NO2S/c1-3-19-16(18)9-11(2)8-14(17)13-10-20-15-7-5-4-6-12(13)15/h4-7,10-11,14H,3,8-9,17H2,1-2H3
InChIKeyGLIIKINFMWQAOQ-UHFFFAOYSA-N
XLogP3.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
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CID 116850079
1-(1-benzothiophen-3-yl)-3,4,4-trimethylpentan-1-amine
CID 63833767
2-[2-amino-2-(1-benzothiophen-3-yl)ethoxy]acetamide
CID 61328580
5-amino-5-(1-benzothiophen-3-yl)pentan-2-one
CID 116940781
(2R)-2-amino-2-(1-benzothiophen-3-yl)ethanol
CID 94550401
(1S)-1-(1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 29081655
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate
CID 12962627
1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one
CID 83225093

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate?
The IUPAC name of ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate (CID 62942009) is ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate.
What is the SMILES notation for ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate?
The canonical SMILES for ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate is CCOC(=O)CC(C)CC(N)c1csc2ccccc12.
What is the InChIKey of ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate?
The InChIKey is GLIIKINFMWQAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-19-16(18)9-11(2)8-14(17)13-10-20-15-7-5-4-6-12(13)15/h4-7,10-11,14H,3,8-9,17H2,1-2H3.
What are the key properties of ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate?
ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate has a molecular weight of 291.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate is sourced from PubChem (CID 62942009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).