ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate

C11H16ClNO2S — CID 102764305

IUPACethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate
SMILESCCOC(=O)CCC(N)c1cc(C)c(Cl)s1
InChIInChI=1S/C11H16ClNO2S/c1-3-15-10(14)5-4-8(13)9-6-7(2)11(12)16-9/h6,8H,3-5,13H2,1-2H3
InChIKeyWQJBICRYLDVWDN-UHFFFAOYSA-N
MW261.77 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate

ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate (PubChem CID 102764305) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate
PubChem CID102764305
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Nameethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate
SMILESCCOC(=O)CCC(N)c1cc(C)c(Cl)s1
InChIInChI=1S/C11H16ClNO2S/c1-3-15-10(14)5-4-8(13)9-6-7(2)11(12)16-9/h6,8H,3-5,13H2,1-2H3
InChIKeyWQJBICRYLDVWDN-UHFFFAOYSA-N
XLogP3.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-6-(5-chloro-4-methylthiophen-2-yl)hexanamide
CID 102764308
1-(5-chloro-4-methylthiophen-2-yl)dodecan-1-amine
CID 102763389
ethyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
CID 60860644
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
1-(5-chloro-4-methylthiophen-2-yl)-2-propylpentan-1-amine
CID 102763473
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 5-amino-5-(5-bromothiophen-2-yl)pentanoate
CID 61104183
ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate
CID 103100582
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid
CID 84796674
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate?
The IUPAC name of ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate (CID 102764305) is ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate?
The canonical SMILES for ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate is CCOC(=O)CCC(N)c1cc(C)c(Cl)s1.
What is the InChIKey of ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate?
The InChIKey is WQJBICRYLDVWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-3-15-10(14)5-4-8(13)9-6-7(2)11(12)16-9/h6,8H,3-5,13H2,1-2H3.
What are the key properties of ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate?
ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate has a molecular weight of 261.77 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate is sourced from PubChem (CID 102764305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).