3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid

C12H14N2O4S — CID 55201373

IUPAC3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid
SMILESCCCCc1noc(COc2ccsc2C(=O)O)n1
InChIInChI=1S/C12H14N2O4S/c1-2-3-4-9-13-10(18-14-9)7-17-8-5-6-19-11(8)12(15)16/h5-6H,2-4,7H2,1H3,(H,15,16)
InChIKeyCIWOVAMBSAAJGZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.75
Rot. Bonds7

About 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid

3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid (PubChem CID 55201373) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid
PubChem CID55201373
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid
SMILESCCCCc1noc(COc2ccsc2C(=O)O)n1
InChIInChI=1S/C12H14N2O4S/c1-2-3-4-9-13-10(18-14-9)7-17-8-5-6-19-11(8)12(15)16/h5-6H,2-4,7H2,1H3,(H,15,16)
InChIKeyCIWOVAMBSAAJGZ-UHFFFAOYSA-N
XLogP2.75
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid
CID 82991397
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 61320368
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]thiophene-2-carboxylic acid
CID 63336257
methyl 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60724693
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 63338532
2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 70237676
3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 115955982
N-[[2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 61495262
4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methoxybenzoic acid
CID 28781895
(2R)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875109
methyl 2-(3-butyl-1,2,4-oxadiazol-5-yl)acetate
CID 79474456
3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid
CID 63335962

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid (CID 55201373) is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid is CCCCc1noc(COc2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is CIWOVAMBSAAJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-3-4-9-13-10(18-14-9)7-17-8-5-6-19-11(8)12(15)16/h5-6H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid?
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 55201373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).