ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate

C12H18ClNO2S — CID 79040384

IUPACethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate
SMILESCCCC(NCc1ccc(Cl)s1)C(=O)OCC
InChIInChI=1S/C12H18ClNO2S/c1-3-5-10(12(15)16-4-2)14-8-9-6-7-11(13)17-9/h6-7,10,14H,3-5,8H2,1-2H3
InChIKeyPXEHTNPJODHJJL-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.22
Rot. Bonds7

About ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate

ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate (PubChem CID 79040384) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate
PubChem CID79040384
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Nameethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate
SMILESCCCC(NCc1ccc(Cl)s1)C(=O)OCC
InChIInChI=1S/C12H18ClNO2S/c1-3-5-10(12(15)16-4-2)14-8-9-6-7-11(13)17-9/h6-7,10,14H,3-5,8H2,1-2H3
InChIKeyPXEHTNPJODHJJL-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate
CID 106036934
ethyl 2-(1,3-thiazol-5-ylmethylamino)pentanoate
CID 104589369
ethyl (2S)-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-3-hydroxypropanoate
CID 124854439
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]pentanoic acid
CID 18071951
ethyl 2-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 62962765
ethyl 2-(1,2-oxazol-3-ylmethylamino)pentanoate
CID 79502591
6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid
CID 65289196
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
ethyl 2-(thiophen-2-ylmethylamino)nonanoate
CID 63523767
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 54962828
ethyl 2-(propylamino)pentanoate
CID 21021838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate?
The IUPAC name of ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate (CID 79040384) is ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate.
What is the SMILES notation for ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate?
The canonical SMILES for ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate is CCCC(NCc1ccc(Cl)s1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate?
The InChIKey is PXEHTNPJODHJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-5-10(12(15)16-4-2)14-8-9-6-7-11(13)17-9/h6-7,10,14H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate?
ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate has a molecular weight of 275.80 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate is sourced from PubChem (CID 79040384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).