2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid

C12H12N2O3S — CID 64835383

IUPAC2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(-c2cccs2)no1
InChIInChI=1S/C12H12N2O3S/c1-12(2)7(8(12)11(15)16)10-13-9(14-17-10)6-4-3-5-18-6/h3-5,7-8H,1-2H3,(H,15,16)
InChIKeyNNTXBVLRZKDFPY-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.62
Rot. Bonds3

About 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 64835383) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID64835383
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(-c2cccs2)no1
InChIInChI=1S/C12H12N2O3S/c1-12(2)7(8(12)11(15)16)10-13-9(14-17-10)6-4-3-5-18-6/h3-5,7-8H,1-2H3,(H,15,16)
InChIKeyNNTXBVLRZKDFPY-UHFFFAOYSA-N
XLogP2.62
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64837098
6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150077
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64837289
(3S,4R)-3-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)oxolan-2-one
CID 39767460
5-[1-[(1R)-1-phenylethyl]azetidin-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 94219095
2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43238093
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694
5-[(2S,4S)-2-methylpiperidin-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 120835592
5-(2-methylpiperidin-4-yl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 106743244
(3R,5R)-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104912125
2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64836910

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid (CID 64835383) is 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(-c2cccs2)no1.
What is the InChIKey of 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is NNTXBVLRZKDFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-12(2)7(8(12)11(15)16)10-13-9(14-17-10)6-4-3-5-18-6/h3-5,7-8H,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).