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

C16H15NO3S2 — CID 71522036

IUPAC4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc1
InChIInChI=1S/C16H15NO3S2/c1-9(2)21-16-12(8-17)13(14(22-16)15(18)19)10-4-6-11(20-3)7-5-10/h4-7,9H,1-3H3,(H,18,19)
InChIKeyIPQWKNOXOTZXOP-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.49
Rot. Bonds5

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

4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 71522036) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID71522036
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc1
InChIInChI=1S/C16H15NO3S2/c1-9(2)21-16-12(8-17)13(14(22-16)15(18)19)10-4-6-11(20-3)7-5-10/h4-7,9H,1-3H3,(H,18,19)
InChIKeyIPQWKNOXOTZXOP-UHFFFAOYSA-N
XLogP4.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 71522036) is 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc1.
What is the InChIKey of 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is IPQWKNOXOTZXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-9(2)21-16-12(8-17)13(14(22-16)15(18)19)10-4-6-11(20-3)7-5-10/h4-7,9H,1-3H3,(H,18,19).
What are the key properties of 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(4-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 71522036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).