3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid

C12H16N2O3S — CID 43466234

IUPAC3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C12H16N2O3S/c15-11(7-13-4-1-12(16)17)14-5-2-10-9(8-14)3-6-18-10/h3,6,13H,1-2,4-5,7-8H2,(H,16,17)
InChIKeyWLUPDWNNLXXOMO-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.70
Rot. Bonds5

About 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid

3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid (PubChem CID 43466234) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
PubChem CID43466234
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C12H16N2O3S/c15-11(7-13-4-1-12(16)17)14-5-2-10-9(8-14)3-6-18-10/h3,6,13H,1-2,4-5,7-8H2,(H,16,17)
InChIKeyWLUPDWNNLXXOMO-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid
CID 43473809
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-pyrrolidin-1-ylethylamino)ethanone
CID 60711035
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-methoxypropylamino)ethanone
CID 43388492
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone
CID 115518288
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]ethanone
CID 62843278
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 63248082
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]pentanoic acid
CID 43631475
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethanone
CID 61043493
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]acetic acid;hydrochloride
CID 56813164
2-(cyclohexylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388465

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid (CID 43466234) is 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)N1CCc2sccc2C1.
What is the InChIKey of 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is WLUPDWNNLXXOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-11(7-13-4-1-12(16)17)14-5-2-10-9(8-14)3-6-18-10/h3,6,13H,1-2,4-5,7-8H2,(H,16,17).
What are the key properties of 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid?
3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43466234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).