ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate

C12H18ClNO2S — CID 106036934

IUPACethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate
SMILESCCOC(=O)C(CC)NCCc1ccc(Cl)s1
InChIInChI=1S/C12H18ClNO2S/c1-3-10(12(15)16-4-2)14-8-7-9-5-6-11(13)17-9/h5-6,10,14H,3-4,7-8H2,1-2H3
InChIKeyIGROVJUQJBELGU-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.88
Rot. Bonds7

About ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate

ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate (PubChem CID 106036934) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate
PubChem CID106036934
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Nameethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate
SMILESCCOC(=O)C(CC)NCCc1ccc(Cl)s1
InChIInChI=1S/C12H18ClNO2S/c1-3-10(12(15)16-4-2)14-8-7-9-5-6-11(13)17-9/h5-6,10,14H,3-4,7-8H2,1-2H3
InChIKeyIGROVJUQJBELGU-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate
CID 79040384
N-[2-(5-chlorothiophen-2-yl)ethyl]hexan-3-amine
CID 115905549
N-[2-(5-chlorothiophen-2-yl)ethyl]heptan-4-amine
CID 106042280
ethyl (2S)-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-3-hydroxypropanoate
CID 124854439
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(2-ethoxyethoxy)propanamide
CID 51089322
N-[2-(5-chlorothiophen-2-yl)ethyl]pentan-2-amine
CID 115713587
ethyl 2-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 62962765
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
CID 106036883
ethyl 6-[2-(5-chlorothiophen-2-yl)ethylamino]hexanoate
CID 106036708
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)ethylamino]ethoxy]acetate
CID 114139314
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate?
The IUPAC name of ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate (CID 106036934) is ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate.
What is the SMILES notation for ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate?
The canonical SMILES for ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate is CCOC(=O)C(CC)NCCc1ccc(Cl)s1.
What is the InChIKey of ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate?
The InChIKey is IGROVJUQJBELGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-10(12(15)16-4-2)14-8-7-9-5-6-11(13)17-9/h5-6,10,14H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate?
ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate has a molecular weight of 275.80 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate is sourced from PubChem (CID 106036934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).