4-[(5-cyanothiophen-2-yl)methyl]benzoic acid

C13H9NO2S — CID 167136872

IUPAC4-[(5-cyanothiophen-2-yl)methyl]benzoic acid
SMILESN#Cc1ccc(Cc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C13H9NO2S/c14-8-12-6-5-11(17-12)7-9-1-3-10(4-2-9)13(15)16/h1-6H,7H2,(H,15,16)
InChIKeySRNKYUZJKQATTG-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.91
Rot. Bonds3

About 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid

4-[(5-cyanothiophen-2-yl)methyl]benzoic acid (PubChem CID 167136872) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-cyanothiophen-2-yl)methyl]benzoic acid
PubChem CID167136872
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name4-[(5-cyanothiophen-2-yl)methyl]benzoic acid
SMILESN#Cc1ccc(Cc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C13H9NO2S/c14-8-12-6-5-11(17-12)7-9-1-3-10(4-2-9)13(15)16/h1-6H,7H2,(H,15,16)
InChIKeySRNKYUZJKQATTG-UHFFFAOYSA-N
XLogP2.91
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromothiophen-2-yl)methyl]benzoic acid
CID 116927184
4-[(4-cyanothiophen-2-yl)methyl]benzoic acid
CID 66622007
4-[[(5-cyanothiophen-2-yl)methylamino]methyl]-N-methylbenzamide
CID 115675549
4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid
CID 91969573
tert-butyl 2-(5-cyanothiophen-2-yl)acetate
CID 18506730
4-(2-cyanoethyl)benzoic acid
CID 19879196
4-(2-cyano-2-methylpropyl)benzoic acid
CID 82111028
CID 70258691
CID 70258691
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
terephthalic acid
CID 160582437
methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate
CID 66622086
4-(4-cyanobutyl)benzoic acid
CID 134098566

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid (CID 167136872) is 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid is N#Cc1ccc(Cc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid?
The InChIKey is SRNKYUZJKQATTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c14-8-12-6-5-11(17-12)7-9-1-3-10(4-2-9)13(15)16/h1-6H,7H2,(H,15,16).
What are the key properties of 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid?
4-[(5-cyanothiophen-2-yl)methyl]benzoic acid has a molecular weight of 243.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyanothiophen-2-yl)methyl]benzoic acid is sourced from PubChem (CID 167136872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).