3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid

C13H8ClNO2S2 — CID 2735791

IUPAC3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C13H8ClNO2S2/c1-18-13-9(6-15)10(11(19-13)12(16)17)7-2-4-8(14)5-3-7/h2-5H,1H3,(H,16,17)
InChIKeyCCQQTQYIJRVXIU-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.36
Rot. Bonds3

About 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid

3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 2735791) has the molecular formula C13H8ClNO2S2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
PubChem CID2735791
Molecular FormulaC13H8ClNO2S2
Molecular Weight309.80 g/mol
Exact Mass308.97
IUPAC Name3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C13H8ClNO2S2/c1-18-13-9(6-15)10(11(19-13)12(16)17)7-2-4-8(14)5-3-7/h2-5H,1H3,(H,16,17)
InChIKeyCCQQTQYIJRVXIU-UHFFFAOYSA-N
XLogP4.36
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chlorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid
CID 2819808
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-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 613486
3-(4-(Trifluoromethyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1g)
CID 129012594
3-(3-Biphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1aa)
CID 71522037
3-(4-Chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylic acid
CID 2819702
5-Butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 2819833
3-(4-Chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 2819839
3-(4-Tert-butylphenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylic acid
CID 16046205
3-(4-Tert-butylphenyl)-4-cyano-5-ethylthiophene-2-carboxylic acid
CID 16046206
3-(4-Tert-butylphenyl)-4-cyano-5-(ethylthio)thiophene-2-carboxylic acid
CID 44416383

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid (CID 2735791) is 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid is CSc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is CCQQTQYIJRVXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2S2/c1-18-13-9(6-15)10(11(19-13)12(16)17)7-2-4-8(14)5-3-7/h2-5H,1H3,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid?
3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 309.80 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 2735791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).