methyl 3-amino-2-thiophen-3-ylpropanoate

C8H11NO2S — CID 19756646

IUPACmethyl 3-amino-2-thiophen-3-ylpropanoate
SMILESCOC(=O)C(CN)c1ccsc1
InChIInChI=1S/C8H11NO2S/c1-11-8(10)7(4-9)6-2-3-12-5-6/h2-3,5,7H,4,9H2,1H3
InChIKeyXXKYAJQFXJIXCR-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.96
Rot. Bonds3

About methyl 3-amino-2-thiophen-3-ylpropanoate

methyl 3-amino-2-thiophen-3-ylpropanoate (PubChem CID 19756646) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is methyl 3-amino-2-thiophen-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-thiophen-3-ylpropanoate
PubChem CID19756646
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Namemethyl 3-amino-2-thiophen-3-ylpropanoate
SMILESCOC(=O)C(CN)c1ccsc1
InChIInChI=1S/C8H11NO2S/c1-11-8(10)7(4-9)6-2-3-12-5-6/h2-3,5,7H,4,9H2,1H3
InChIKeyXXKYAJQFXJIXCR-UHFFFAOYSA-N
XLogP0.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-3-thiophen-3-ylbutanoate
CID 101126903
methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-(methylamino)-2-thiophen-3-ylacetate
CID 60787726
ethyl 2-thiophen-3-ylbutanoate
CID 12577566
methyl 3-amino-2-hydroxy-3-thiophen-3-ylpropanoate
CID 19756647
methyl 2-(2-methylpropylamino)-2-thiophen-3-ylacetate
CID 61002769
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59948768
methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate
CID 11138963
methyl (3R)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
CID 171249952
methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
CID 103249721
ethyl N-(2-methoxy-2-thiophen-3-ylethyl)carbamate
CID 71804729

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-thiophen-3-ylpropanoate?
The IUPAC name of methyl 3-amino-2-thiophen-3-ylpropanoate (CID 19756646) is methyl 3-amino-2-thiophen-3-ylpropanoate.
What is the SMILES notation for methyl 3-amino-2-thiophen-3-ylpropanoate?
The canonical SMILES for methyl 3-amino-2-thiophen-3-ylpropanoate is COC(=O)C(CN)c1ccsc1.
What is the InChIKey of methyl 3-amino-2-thiophen-3-ylpropanoate?
The InChIKey is XXKYAJQFXJIXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-11-8(10)7(4-9)6-2-3-12-5-6/h2-3,5,7H,4,9H2,1H3.
What are the key properties of methyl 3-amino-2-thiophen-3-ylpropanoate?
methyl 3-amino-2-thiophen-3-ylpropanoate has a molecular weight of 185.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-thiophen-3-ylpropanoate is sourced from PubChem (CID 19756646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).