4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid

C11H15NO5S — CID 171882637

IUPAC4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid
SMILESCC(=O)NCCC(O)C(O)c1cscc1C(=O)O
InChIInChI=1S/C11H15NO5S/c1-6(13)12-3-2-9(14)10(15)7-4-18-5-8(7)11(16)17/h4-5,9-10,14-15H,2-3H2,1H3,(H,12,13)(H,16,17)
InChIKeyPCFOAFXTJZKYKX-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.37
Rot. Bonds6

About 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid

4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid (PubChem CID 171882637) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid
PubChem CID171882637
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid
SMILESCC(=O)NCCC(O)C(O)c1cscc1C(=O)O
InChIInChI=1S/C11H15NO5S/c1-6(13)12-3-2-9(14)10(15)7-4-18-5-8(7)11(16)17/h4-5,9-10,14-15H,2-3H2,1H3,(H,12,13)(H,16,17)
InChIKeyPCFOAFXTJZKYKX-UHFFFAOYSA-N
XLogP0.37
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
N-[3,4-dihydroxy-4-(4-methyl-3-pyridinyl)butyl]acetamide
CID 171882544
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid
CID 171883472
N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884118
4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid
CID 171883852
N-[4-(2-acetyl-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883377
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid (CID 171882637) is 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid is CC(=O)NCCC(O)C(O)c1cscc1C(=O)O.
What is the InChIKey of 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid?
The InChIKey is PCFOAFXTJZKYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-6(13)12-3-2-9(14)10(15)7-4-18-5-8(7)11(16)17/h4-5,9-10,14-15H,2-3H2,1H3,(H,12,13)(H,16,17).
What are the key properties of 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid?
4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 171882637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).