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

C21H17NO2S2 — CID 71522037

IUPAC4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2cccc(-c3ccccc3)c2)c1C#N
InChIInChI=1S/C21H17NO2S2/c1-13(2)25-21-17(12-22)18(19(26-21)20(23)24)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13H,1-2H3,(H,23,24)
InChIKeyRXUGWQMMKWZWQL-UHFFFAOYSA-N
MW379.51 g/mol
LogP6.15
Rot. Bonds5

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

4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 71522037) has the molecular formula C21H17NO2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID71522037
Molecular FormulaC21H17NO2S2
Molecular Weight379.51 g/mol
Exact Mass379.07
IUPAC Name4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2cccc(-c3ccccc3)c2)c1C#N
InChIInChI=1S/C21H17NO2S2/c1-13(2)25-21-17(12-22)18(19(26-21)20(23)24)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13H,1-2H3,(H,23,24)
InChIKeyRXUGWQMMKWZWQL-UHFFFAOYSA-N
XLogP6.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 56.15
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-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 71522037) is 4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is CC(C)Sc1sc(C(=O)O)c(-c2cccc(-c3ccccc3)c2)c1C#N.
What is the InChIKey of 4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is RXUGWQMMKWZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S2/c1-13(2)25-21-17(12-22)18(19(26-21)20(23)24)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13H,1-2H3,(H,23,24).
What are the key properties of 4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 379.51 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(3-phenylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 71522037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).