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

C13H9NO2S — CID 66622007

IUPAC4-[(4-cyanothiophen-2-yl)methyl]benzoic acid
SMILESN#Cc1csc(Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C13H9NO2S/c14-7-10-6-12(17-8-10)5-9-1-3-11(4-2-9)13(15)16/h1-4,6,8H,5H2,(H,15,16)
InChIKeyCRRXLWRMPYCVSJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.91
Rot. Bonds3

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

4-[(4-cyanothiophen-2-yl)methyl]benzoic acid (PubChem CID 66622007) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[(4-cyanothiophen-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyanothiophen-2-yl)methyl]benzoic acid
PubChem CID66622007
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name4-[(4-cyanothiophen-2-yl)methyl]benzoic acid
SMILESN#Cc1csc(Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C13H9NO2S/c14-7-10-6-12(17-8-10)5-9-1-3-11(4-2-9)13(15)16/h1-4,6,8H,5H2,(H,15,16)
InChIKeyCRRXLWRMPYCVSJ-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

2-(2-Thienylcarbonyl)benzoic acid
CID 282654
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
3-(3-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1e)
CID 118137965
3-(4-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1d)
CID 118138008
5-(1,1'-Biphenyl-4-yl)thiophene-2-carboxylic acid
CID 7130760
3-(4-(Trifluoromethyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1g)
CID 129012594
3-[(2-Thienylthio)methyl]benzoic acid
CID 2819674
3-(3-Biphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1aa)
CID 71522037
3-(2-Naphthyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1y)
CID 118138035
3-(3-(Methoxycarbonyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1q)
CID 118138036

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanothiophen-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-cyanothiophen-2-yl)methyl]benzoic acid (CID 66622007) is 4-[(4-cyanothiophen-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyanothiophen-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-cyanothiophen-2-yl)methyl]benzoic acid is N#Cc1csc(Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(4-cyanothiophen-2-yl)methyl]benzoic acid?
The InChIKey is CRRXLWRMPYCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c14-7-10-6-12(17-8-10)5-9-1-3-11(4-2-9)13(15)16/h1-4,6,8H,5H2,(H,15,16).
What are the key properties of 4-[(4-cyanothiophen-2-yl)methyl]benzoic acid?
4-[(4-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-[(4-cyanothiophen-2-yl)methyl]benzoic acid is sourced from PubChem (CID 66622007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).