3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid

C11H11NO4S — CID 55200795

IUPAC3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid
SMILESC#CCNC(=O)C(C)Oc1ccsc1C(=O)O
InChIInChI=1S/C11H11NO4S/c1-3-5-12-10(13)7(2)16-8-4-6-17-9(8)11(14)15/h1,4,6-7H,5H2,2H3,(H,12,13)(H,14,15)
InChIKeyNCERSBBJDQNZMN-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.96
Rot. Bonds5

About 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid

3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid (PubChem CID 55200795) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid
PubChem CID55200795
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid
SMILESC#CCNC(=O)C(C)Oc1ccsc1C(=O)O
InChIInChI=1S/C11H11NO4S/c1-3-5-12-10(13)7(2)16-8-4-6-17-9(8)11(14)15/h1,4,6-7H,5H2,2H3,(H,12,13)(H,14,15)
InChIKeyNCERSBBJDQNZMN-UHFFFAOYSA-N
XLogP0.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
CID 63338401
2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 107013925
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
2-[2-(1-aminoethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60879566
2-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-ynylpropanamide
CID 134038041
3-but-3-ynoxythiophene-2-carboxylic acid
CID 63338399
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 63368172
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
2-[4-(aminomethyl)-2-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60878492
2-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide
CID 60882115

Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid?
The IUPAC name of 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid (CID 55200795) is 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid is C#CCNC(=O)C(C)Oc1ccsc1C(=O)O.
What is the InChIKey of 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid?
The InChIKey is NCERSBBJDQNZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-3-5-12-10(13)7(2)16-8-4-6-17-9(8)11(14)15/h1,4,6-7H,5H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid?
3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxythiophene-2-carboxylic acid is sourced from PubChem (CID 55200795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).