5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid

C10H12O6S — CID 171865696

IUPAC5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H12O6S/c1-2-16-10(15)8(12)7(11)5-3-4-6(17-5)9(13)14/h3-4,7-8,11-12H,2H2,1H3,(H,13,14)
InChIKeyZXYOAYABZRGTOR-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.40
Rot. Bonds5

About 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid

5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid (PubChem CID 171865696) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
PubChem CID171865696
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H12O6S/c1-2-16-10(15)8(12)7(11)5-3-4-6(17-5)9(13)14/h3-4,7-8,11-12H,2H2,1H3,(H,13,14)
InChIKeyZXYOAYABZRGTOR-UHFFFAOYSA-N
XLogP0.40
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid
CID 171866983
5-[(1S)-1-aminopropyl]thiophene-2-carboxylic acid
CID 55270481
5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
CID 171861620
5-[(1S)-1-aminoethyl]thiophene-2-carboxylic acid
CID 92763509
5-[(1R)-1-aminoethyl]thiophene-2-carboxylic acid
CID 58418334
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
CID 171889802
ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate
CID 171901244
ethyl 2-(5-acetylthiophen-2-yl)butanoate
CID 169140041
5-[(1R)-1-amino-2-hydroxyethyl]thiophene-2-carboxylic acid
CID 130634208
5-(1-amino-2-methylpropyl)thiophene-2-carboxylic acid
CID 55272746
5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
CID 70043100

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid (CID 171865696) is 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid is CCOC(=O)C(O)C(O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid?
The InChIKey is ZXYOAYABZRGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c1-2-16-10(15)8(12)7(11)5-3-4-6(17-5)9(13)14/h3-4,7-8,11-12H,2H2,1H3,(H,13,14).
What are the key properties of 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid?
5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 171865696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).