2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid

C13H17NO3S2 — CID 116681342

IUPAC2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CSCc2cccs2)C1
InChIInChI=1S/C13H17NO3S2/c1-9(13(16)17)10-5-14(6-10)12(15)8-18-7-11-3-2-4-19-11/h2-4,9-10H,5-8H2,1H3,(H,16,17)
InChIKeyHJFNSWIXDWZRBR-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.16
Rot. Bonds6

About 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid

2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid (PubChem CID 116681342) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid
PubChem CID116681342
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CSCc2cccs2)C1
InChIInChI=1S/C13H17NO3S2/c1-9(13(16)17)10-5-14(6-10)12(15)8-18-7-11-3-2-4-19-11/h2-4,9-10H,5-8H2,1H3,(H,16,17)
InChIKeyHJFNSWIXDWZRBR-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681177
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820
2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681574
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
methyl 4-[2-(thiophen-2-ylmethylsulfanyl)acetyl]morpholine-2-carboxylate
CID 78926687
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 63655571
2-[1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684363
2-[methyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 43239816
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 4292802

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid (CID 116681342) is 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)CSCc2cccs2)C1.
What is the InChIKey of 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid?
The InChIKey is HJFNSWIXDWZRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-9(13(16)17)10-5-14(6-10)12(15)8-18-7-11-3-2-4-19-11/h2-4,9-10H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid has a molecular weight of 299.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).