ethyl 6-amino-6-thiophen-2-ylhexanoate

C12H19NO2S — CID 60862649

IUPACethyl 6-amino-6-thiophen-2-ylhexanoate
SMILESCCOC(=O)CCCCC(N)c1cccs1
InChIInChI=1S/C12H19NO2S/c1-2-15-12(14)8-4-3-6-10(13)11-7-5-9-16-11/h5,7,9-10H,2-4,6,8,13H2,1H3
InChIKeyBDWKBWVBQQQUKH-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.87
Rot. Bonds7

About ethyl 6-amino-6-thiophen-2-ylhexanoate

ethyl 6-amino-6-thiophen-2-ylhexanoate (PubChem CID 60862649) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is ethyl 6-amino-6-thiophen-2-ylhexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-thiophen-2-ylhexanoate
PubChem CID60862649
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Nameethyl 6-amino-6-thiophen-2-ylhexanoate
SMILESCCOC(=O)CCCCC(N)c1cccs1
InChIInChI=1S/C12H19NO2S/c1-2-15-12(14)8-4-3-6-10(13)11-7-5-9-16-11/h5,7,9-10H,2-4,6,8,13H2,1H3
InChIKeyBDWKBWVBQQQUKH-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.87
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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Related Compounds

ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
CID 81408777
1-thiophen-2-ylundecan-1-amine
CID 63414388
1-thiophen-2-yloctan-1-amine
CID 22115201
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate
CID 15270642
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
5-amino-5-thiophen-2-ylpentan-2-one
CID 116940647
ethyl 5-amino-5-(5-bromothiophen-2-yl)pentanoate
CID 61104183
ethyl 6-amino-6-(4-propylphenyl)hexanoate
CID 60862663
(4R)-4-amino-4-thiophen-2-ylbutanoic acid
CID 28744265

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-thiophen-2-ylhexanoate?
The IUPAC name of ethyl 6-amino-6-thiophen-2-ylhexanoate (CID 60862649) is ethyl 6-amino-6-thiophen-2-ylhexanoate.
What is the SMILES notation for ethyl 6-amino-6-thiophen-2-ylhexanoate?
The canonical SMILES for ethyl 6-amino-6-thiophen-2-ylhexanoate is CCOC(=O)CCCCC(N)c1cccs1.
What is the InChIKey of ethyl 6-amino-6-thiophen-2-ylhexanoate?
The InChIKey is BDWKBWVBQQQUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-2-15-12(14)8-4-3-6-10(13)11-7-5-9-16-11/h5,7,9-10H,2-4,6,8,13H2,1H3.
What are the key properties of ethyl 6-amino-6-thiophen-2-ylhexanoate?
ethyl 6-amino-6-thiophen-2-ylhexanoate has a molecular weight of 241.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-thiophen-2-ylhexanoate is sourced from PubChem (CID 60862649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).