4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid

C16H15NO2S2 — CID 129012600

IUPAC4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCc1ccccc1-c1c(C(=O)O)sc(SC(C)C)c1C#N
InChIInChI=1S/C16H15NO2S2/c1-9(2)20-16-12(8-17)13(14(21-16)15(18)19)11-7-5-4-6-10(11)3/h4-7,9H,1-3H3,(H,18,19)
InChIKeyITLIGYGEZCXDCL-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.79
Rot. Bonds4

About 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid

4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 129012600) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID129012600
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCc1ccccc1-c1c(C(=O)O)sc(SC(C)C)c1C#N
InChIInChI=1S/C16H15NO2S2/c1-9(2)20-16-12(8-17)13(14(21-16)15(18)19)11-7-5-4-6-10(11)3/h4-7,9H,1-3H3,(H,18,19)
InChIKeyITLIGYGEZCXDCL-UHFFFAOYSA-N
XLogP4.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.79
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
4-(3-Thienyl)benzoic acid
CID 736862
3-(4-Methoxyphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1j)
CID 71522036
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
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-(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
3-(4-Chlorophenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylic acid
CID 2735791
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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 129012600) is 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is Cc1ccccc1-c1c(C(=O)O)sc(SC(C)C)c1C#N.
What is the InChIKey of 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is ITLIGYGEZCXDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-9(2)20-16-12(8-17)13(14(21-16)15(18)19)11-7-5-4-6-10(11)3/h4-7,9H,1-3H3,(H,18,19).
What are the key properties of 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 317.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(2-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 129012600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).