(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate

C7H9NO2S — CID 6946679

IUPAC(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
SMILES[NH3+][C@@H](Cc1ccsc1)C(=O)[O-]
InChIInChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
InChIKeyVOIZSAUUYAGTMS-LURJTMIESA-N
MW171.22 g/mol
LogP-1.35
Rot. Bonds3

About (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate

(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate (PubChem CID 6946679) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
PubChem CID6946679
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
SMILES[NH3+][C@@H](Cc1ccsc1)C(=O)[O-]
InChIInChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
InChIKeyVOIZSAUUYAGTMS-LURJTMIESA-N
XLogP-1.35
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
sodium 2-oxo-3-thiophen-3-ylpropanoate
CID 59933677
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 7009122
(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid
CID 11608110
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
3-(2,2-dibromoethyl)thiophene
CID 174416053
[(1R)-1-carboxy-2-(2-thiophen-3-ylethoxy)ethyl]azanium
CID 102299625
3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride
CID 53397987
4-thiophen-3-ylbutanoate
CID 86324435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate (CID 6946679) is (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate is [NH3+][C@@H](Cc1ccsc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate?
The InChIKey is VOIZSAUUYAGTMS-LURJTMIESA-N. The full InChI is InChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate?
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate has a molecular weight of 171.22 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 6946679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).