3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid

C13H8ClNO3S — CID 102723950

IUPAC3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1ccc(OCc2ccsc2C(=O)O)cc1Cl
InChIInChI=1S/C13H8ClNO3S/c14-11-5-10(2-1-8(11)6-15)18-7-9-3-4-19-12(9)13(16)17/h1-5H,7H2,(H,16,17)
InChIKeyLAHUMYIIPZJQPW-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.55
Rot. Bonds4

About 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid

3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 102723950) has the molecular formula C13H8ClNO3S and a molecular weight of 293.73 g/mol. Its IUPAC name is 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID102723950
Molecular FormulaC13H8ClNO3S
Molecular Weight293.73 g/mol
Exact Mass292.99
IUPAC Name3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1ccc(OCc2ccsc2C(=O)O)cc1Cl
InChIInChI=1S/C13H8ClNO3S/c14-11-5-10(2-1-8(11)6-15)18-7-9-3-4-19-12(9)13(16)17/h1-5H,7H2,(H,16,17)
InChIKeyLAHUMYIIPZJQPW-UHFFFAOYSA-N
XLogP3.55
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55247033
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639331
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid
CID 102723937
2-chloro-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
CID 102724001
3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639492
2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzonitrile
CID 102724027
3-[(6-methyl-3-pyridinyl)oxymethyl]thiophene-2-carboxylic acid
CID 63640004
3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid (CID 102723950) is 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid is N#Cc1ccc(OCc2ccsc2C(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is LAHUMYIIPZJQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3S/c14-11-5-10(2-1-8(11)6-15)18-7-9-3-4-19-12(9)13(16)17/h1-5H,7H2,(H,16,17).
What are the key properties of 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid?
3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 293.73 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102723950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).