ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate

C12H18O4S — CID 67661246

IUPACethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1scc(C)c1CC[C@@H](O)CO
InChIInChI=1S/C12H18O4S/c1-3-16-12(15)11-10(8(2)7-17-11)5-4-9(14)6-13/h7,9,13-14H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyAOEUXGOOZPRMPH-SECBINFHSA-N
MW258.34 g/mol
LogP1.52
Rot. Bonds6

About ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate

ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate (PubChem CID 67661246) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate
PubChem CID67661246
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Nameethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1scc(C)c1CC[C@@H](O)CO
InChIInChI=1S/C12H18O4S/c1-3-16-12(15)11-10(8(2)7-17-11)5-4-9(14)6-13/h7,9,13-14H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyAOEUXGOOZPRMPH-SECBINFHSA-N
XLogP1.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-iodo-4-methylthiophene-2-carboxylate
CID 131132175
ethyl 3-methoxy-4-methylthiophene-2-carboxylate
CID 70658420
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
ethyl 3-(2-methylbutyl)thiophene-2-carboxylate
CID 165449335
ethyl 3-methyl-4-nitrothiophene-2-carboxylate
CID 126513012
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
ethyl 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
ethyl acetate;propane-1,2,3-triol
CID 23448368
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
ethyl 4-ethyl-3-sulfamoylthiophene-2-carboxylate
CID 18434656
ethyl 3-chlorosulfonyl-4-ethylthiophene-2-carboxylate
CID 18434703
3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747994

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate (CID 67661246) is ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate is CCOC(=O)c1scc(C)c1CC[C@@H](O)CO.
What is the InChIKey of ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate?
The InChIKey is AOEUXGOOZPRMPH-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-16-12(15)11-10(8(2)7-17-11)5-4-9(14)6-13/h7,9,13-14H,3-6H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate?
ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 67661246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).