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

C12H15NO3S2 — CID 116681177

IUPAC2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CSc2cccs2)C1
InChIInChI=1S/C12H15NO3S2/c1-8(12(15)16)9-5-13(6-9)10(14)7-18-11-3-2-4-17-11/h2-4,8-9H,5-7H2,1H3,(H,15,16)
InChIKeyWUIDWQAXWKXSIP-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.02
Rot. Bonds5

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

2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid (PubChem CID 116681177) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid
PubChem CID116681177
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CSc2cccs2)C1
InChIInChI=1S/C12H15NO3S2/c1-8(12(15)16)9-5-13(6-9)10(14)7-18-11-3-2-4-17-11/h2-4,8-9H,5-7H2,1H3,(H,15,16)
InChIKeyWUIDWQAXWKXSIP-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 112627208
2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid
CID 116681342
2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681574
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820
1-(4-hydroxypiperidin-1-yl)-2-thiophen-2-ylsulfanylethanone
CID 43427796
2-[1-(2-thiophen-2-ylsulfanylacetyl)piperidin-4-yl]acetic acid
CID 78980678
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
CID 116681172
4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid
CID 63125405
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 62372000
methyl 4-(2-thiophen-2-ylsulfanylacetyl)morpholine-2-carboxylate
CID 78926910
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid (CID 116681177) is 2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)CSc2cccs2)C1.
What is the InChIKey of 2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid?
The InChIKey is WUIDWQAXWKXSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-8(12(15)16)9-5-13(6-9)10(14)7-18-11-3-2-4-17-11/h2-4,8-9H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid?
2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid has a molecular weight of 285.39 g/mol, XLogP of 2.02, 5 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-ylsulfanylacetyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).