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

C13H18N2O3S — CID 43473809

IUPAC4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C13H18N2O3S/c16-12(8-14-5-1-2-13(17)18)15-6-3-11-10(9-15)4-7-19-11/h4,7,14H,1-3,5-6,8-9H2,(H,17,18)
InChIKeyGDCCWKJWENMWTG-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.09
Rot. Bonds6

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

4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid (PubChem CID 43473809) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid
PubChem CID43473809
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C13H18N2O3S/c16-12(8-14-5-1-2-13(17)18)15-6-3-11-10(9-15)4-7-19-11/h4,7,14H,1-3,5-6,8-9H2,(H,17,18)
InChIKeyGDCCWKJWENMWTG-UHFFFAOYSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
CID 43466234
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
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-(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
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
4-(5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonylamino)butanoic acid
CID 122023007
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid (CID 43473809) is 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid is O=C(O)CCCNCC(=O)N1CCc2sccc2C1.
What is the InChIKey of 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid?
The InChIKey is GDCCWKJWENMWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-12(8-14-5-1-2-13(17)18)15-6-3-11-10(9-15)4-7-19-11/h4,7,14H,1-3,5-6,8-9H2,(H,17,18).
What are the key properties of 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid?
4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid has a molecular weight of 282.37 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).