ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate

C11H13NO4S — CID 171901244

IUPACethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)C(O)CC#N)s1
InChIInChI=1S/C11H13NO4S/c1-2-16-11(15)9-4-3-8(17-9)10(14)7(13)5-6-12/h3-4,7,10,13-14H,2,5H2,1H3
InChIKeyAKHGIPNRTANYRS-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.23
Rot. Bonds5

About ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate

ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate (PubChem CID 171901244) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate
PubChem CID171901244
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Nameethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)C(O)CC#N)s1
InChIInChI=1S/C11H13NO4S/c1-2-16-11(15)9-4-3-8(17-9)10(14)7(13)5-6-12/h3-4,7,10,13-14H,2,5H2,1H3
InChIKeyAKHGIPNRTANYRS-UHFFFAOYSA-N
XLogP1.23
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate
CID 171901848
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate
CID 67484580
ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
CID 171856200
5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
CID 171865696
methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171893656
ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 171901887
methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171882905
5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid
CID 55269530
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid
CID 171866983
ethyl 5-hydrazinylthiophene-2-carboxylate;hydrochloride
CID 14219735

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate (CID 171901244) is ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C(O)C(O)CC#N)s1.
What is the InChIKey of ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate?
The InChIKey is AKHGIPNRTANYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-16-11(15)9-4-3-8(17-9)10(14)7(13)5-6-12/h3-4,7,10,13-14H,2,5H2,1H3.
What are the key properties of ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate?
ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate is sourced from PubChem (CID 171901244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).