methyl 5-cyanothiophene-2-carboxylate

C7H5NO2S — CID 14871948

IUPACmethyl 5-cyanothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C#N)s1
InChIInChI=1S/C7H5NO2S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,1H3
InChIKeyKLGYHLXZILYUOL-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.41
Rot. Bonds1

About methyl 5-cyanothiophene-2-carboxylate

methyl 5-cyanothiophene-2-carboxylate (PubChem CID 14871948) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is methyl 5-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyanothiophene-2-carboxylate
PubChem CID14871948
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Namemethyl 5-cyanothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C#N)s1
InChIInChI=1S/C7H5NO2S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,1H3
InChIKeyKLGYHLXZILYUOL-UHFFFAOYSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl thenoate
CID 79340
2-Thiophenecarboxylic acid, 5-(chloromethyl)-, methyl ester
CID 673658
2,5-Thiophenedicarboxylic acid, 2,5-dimethyl ester
CID 598246
5-(Methoxycarbonyl)thiophene-2-carboxylic acid
CID 818352
Methyl 5-(bromomethyl)thiophene-2-carboxylate
CID 11424851
Methyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
CID 18536976
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 816702
5-Cyanothiophene-2-carboxylic acid
CID 6420583
Methyl 5-acetylthiophene-2-carboxylate
CID 13156400
Methyl 3-cyanothiophene-2-carboxylate
CID 2807578
Methyl 4-iodo-5-methylthiophene-2-carboxylate
CID 59014058
Ethyl 5-cyano-3-methylthiophene-2-carboxylate
CID 59179684

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyanothiophene-2-carboxylate?
The IUPAC name of methyl 5-cyanothiophene-2-carboxylate (CID 14871948) is methyl 5-cyanothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-cyanothiophene-2-carboxylate?
The canonical SMILES for methyl 5-cyanothiophene-2-carboxylate is COC(=O)c1ccc(C#N)s1.
What is the InChIKey of methyl 5-cyanothiophene-2-carboxylate?
The InChIKey is KLGYHLXZILYUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,1H3.
What are the key properties of methyl 5-cyanothiophene-2-carboxylate?
methyl 5-cyanothiophene-2-carboxylate has a molecular weight of 167.19 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyanothiophene-2-carboxylate is sourced from PubChem (CID 14871948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).