ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate

C12H18ClNO2S — CID 60862670

IUPACethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(Cl)s1
InChIInChI=1S/C12H18ClNO2S/c1-2-16-12(15)6-4-3-5-9(14)10-7-8-11(13)17-10/h7-9H,2-6,14H2,1H3
InChIKeyWTQSZTWMQOUQDX-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.52
Rot. Bonds7

About ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate

ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate (PubChem CID 60862670) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
PubChem CID60862670
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Nameethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(Cl)s1
InChIInChI=1S/C12H18ClNO2S/c1-2-16-12(15)6-4-3-5-9(14)10-7-8-11(13)17-10/h7-9H,2-6,14H2,1H3
InChIKeyWTQSZTWMQOUQDX-UHFFFAOYSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.52
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-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 5-amino-5-(5-bromothiophen-2-yl)pentanoate
CID 61104183
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
(1S)-1-(5-chlorothiophen-2-yl)hexan-1-amine;hydrochloride
CID 171220112
ethyl 6-amino-6-thiophen-2-ylhexanoate
CID 60862649
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
ethyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
CID 60860644
ethyl 6-amino-6-(4-propylphenyl)hexanoate
CID 60862663
methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 43146898
ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate
CID 102764305
1-(5-chlorothiophen-2-yl)propan-1-amine;oxalic acid
CID 19830112
ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate
CID 60861847

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate (CID 60862670) is ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate is CCOC(=O)CCCCC(N)c1ccc(Cl)s1.
What is the InChIKey of ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate?
The InChIKey is WTQSZTWMQOUQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-2-16-12(15)6-4-3-5-9(14)10-7-8-11(13)17-10/h7-9H,2-6,14H2,1H3.
What are the key properties of ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate?
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate has a molecular weight of 275.80 g/mol, XLogP of 3.52, 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-(5-chlorothiophen-2-yl)hexanoate is sourced from PubChem (CID 60862670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).