5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid

C11H15NO5S — CID 170829911

IUPAC5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
SMILESCC(=O)NCC(O)C(O)c1sc(C(=O)O)cc1C
InChIInChI=1S/C11H15NO5S/c1-5-3-8(11(16)17)18-10(5)9(15)7(14)4-12-6(2)13/h3,7,9,14-15H,4H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyCALJZCVIUDTRIM-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.29
Rot. Bonds5

About 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid

5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 170829911) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
PubChem CID170829911
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
SMILESCC(=O)NCC(O)C(O)c1sc(C(=O)O)cc1C
InChIInChI=1S/C11H15NO5S/c1-5-3-8(11(16)17)18-10(5)9(15)7(14)4-12-6(2)13/h3,7,9,14-15H,4H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyCALJZCVIUDTRIM-UHFFFAOYSA-N
XLogP0.29
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
CID 171859835
5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid
CID 171895444
N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170829536
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
N-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829889
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130
N-[3-(4-bromo-2-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831127
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
N-[2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propyl]acetamide
CID 170830397
N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829972
ethyl 2-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-5-carboxylate
CID 170830493
benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171855517

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid (CID 170829911) is 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid is CC(=O)NCC(O)C(O)c1sc(C(=O)O)cc1C.
What is the InChIKey of 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is CALJZCVIUDTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-5-3-8(11(16)17)18-10(5)9(15)7(14)4-12-6(2)13/h3,7,9,14-15H,4H2,1-2H3,(H,12,13)(H,16,17).
What are the key properties of 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid?
5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 170829911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).