2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid

C11H12N2O3S2 — CID 64915706

IUPAC2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
SMILESCC(CSCc1nnc(-c2cccs2)o1)C(=O)O
InChIInChI=1S/C11H12N2O3S2/c1-7(11(14)15)5-17-6-9-12-13-10(16-9)8-3-2-4-18-8/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyOWQHMIPLSTZVDV-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.75
Rot. Bonds6

About 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid

2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid (PubChem CID 64915706) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
PubChem CID64915706
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Name2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
SMILESCC(CSCc1nnc(-c2cccs2)o1)C(=O)O
InChIInChI=1S/C11H12N2O3S2/c1-7(11(14)15)5-17-6-9-12-13-10(16-9)8-3-2-4-18-8/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyOWQHMIPLSTZVDV-UHFFFAOYSA-N
XLogP2.75
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid (CID 64915706) is 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid is CC(CSCc1nnc(-c2cccs2)o1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is OWQHMIPLSTZVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-7(11(14)15)5-17-6-9-12-13-10(16-9)8-3-2-4-18-8/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid?
2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 64915706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).