3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid

C12H13N3O5S — CID 63338664

IUPAC3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid
SMILESCC(C)c1nnc(NC(=O)COc2ccsc2C(=O)O)o1
InChIInChI=1S/C12H13N3O5S/c1-6(2)10-14-15-12(20-10)13-8(16)5-19-7-3-4-21-9(7)11(17)18/h3-4,6H,5H2,1-2H3,(H,17,18)(H,13,15,16)
InChIKeyIMFBJVRSYJHQIY-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.97
Rot. Bonds6

About 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid

3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid (PubChem CID 63338664) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid
PubChem CID63338664
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid
SMILESCC(C)c1nnc(NC(=O)COc2ccsc2C(=O)O)o1
InChIInChI=1S/C12H13N3O5S/c1-6(2)10-14-15-12(20-10)13-8(16)5-19-7-3-4-21-9(7)11(17)18/h3-4,6H,5H2,1-2H3,(H,17,18)(H,13,15,16)
InChIKeyIMFBJVRSYJHQIY-UHFFFAOYSA-N
XLogP1.97
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336043
3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338047
2-(3-aminophenoxy)-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 61034820
3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338003
3-[2-(2,6-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336577
3-[2-(cyclopropylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338308
3-[2-(2,5-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336099
3-[2-(cycloheptylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336579
3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336144
2-[tert-butyl-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]amino]acetic acid
CID 79263253
3-[2-(3-cyanoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336183
3-(3-methylbut-2-enoxy)thiophene-2-carboxylic acid
CID 63338354

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid (CID 63338664) is 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid is CC(C)c1nnc(NC(=O)COc2ccsc2C(=O)O)o1.
What is the InChIKey of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid?
The InChIKey is IMFBJVRSYJHQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-6(2)10-14-15-12(20-10)13-8(16)5-19-7-3-4-21-9(7)11(17)18/h3-4,6H,5H2,1-2H3,(H,17,18)(H,13,15,16).
What are the key properties of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid?
3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63338664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).