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

C16H15NO2S2 — CID 129012599

IUPAC4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIInChI=1S/C16H15NO2S2/c1-9(2)20-16-12(8-17)13(14(21-16)15(18)19)11-6-4-5-10(3)7-11/h4-7,9H,1-3H3,(H,18,19)
InChIKeyAPJVQIAVUWLFJY-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.79
Rot. Bonds4

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

4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 129012599) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID129012599
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIInChI=1S/C16H15NO2S2/c1-9(2)20-16-12(8-17)13(14(21-16)15(18)19)11-6-4-5-10(3)7-11/h4-7,9H,1-3H3,(H,18,19)
InChIKeyAPJVQIAVUWLFJY-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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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 129012599) is 4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is Cc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1.
What is the InChIKey of 4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is APJVQIAVUWLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-9(2)20-16-12(8-17)13(14(21-16)15(18)19)11-6-4-5-10(3)7-11/h4-7,9H,1-3H3,(H,18,19).
What are the key properties of 4-cyano-3-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-(3-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-(3-methylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 129012599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).