methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate

C9H9NO4S — CID 171865412

IUPACmethyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(C#N)s1
InChIInChI=1S/C9H9NO4S/c1-14-9(13)8(12)7(11)6-3-2-5(4-10)15-6/h2-3,7-8,11-12H,1H3
InChIKeyCUCMTBFUJLRDFB-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.19
Rot. Bonds3

About methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate

methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate (PubChem CID 171865412) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate
PubChem CID171865412
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Namemethyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(C#N)s1
InChIInChI=1S/C9H9NO4S/c1-14-9(13)8(12)7(11)6-3-2-5(4-10)15-6/h2-3,7-8,11-12H,1H3
InChIKeyCUCMTBFUJLRDFB-UHFFFAOYSA-N
XLogP0.19
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-amino-3-(5-cyanothiophen-2-yl)propanoic acid
CID 130675880
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
CID 171864068
5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile
CID 115869663
5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
CID 171865696
2-[(5-cyanothiophen-2-yl)methylamino]-3-methoxypropanamide
CID 115774710
5-[1-(2-methylpropylamino)ethyl]thiophene-2-carbonitrile
CID 115869616
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
5-cyanothiophene-2-carbohydrazide
CID 141367085
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate
CID 171901244

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate (CID 171865412) is methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(C#N)s1.
What is the InChIKey of methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate?
The InChIKey is CUCMTBFUJLRDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-14-9(13)8(12)7(11)6-3-2-5(4-10)15-6/h2-3,7-8,11-12H,1H3.
What are the key properties of methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate?
methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate has a molecular weight of 227.24 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).