4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid

C21H15NO3S2 — CID 71522038

IUPAC4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2cccc3oc4ccccc4c23)c1C#N
InChIInChI=1S/C21H15NO3S2/c1-11(2)26-21-14(10-22)18(19(27-21)20(23)24)13-7-5-9-16-17(13)12-6-3-4-8-15(12)25-16/h3-9,11H,1-2H3,(H,23,24)
InChIKeySGOZDYFIDIJHFF-UHFFFAOYSA-N
MW393.49 g/mol
LogP6.38
Rot. Bonds4

About 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid

4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 71522038) has the molecular formula C21H15NO3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID71522038
Molecular FormulaC21H15NO3S2
Molecular Weight393.49 g/mol
Exact Mass393.05
IUPAC Name4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2cccc3oc4ccccc4c23)c1C#N
InChIInChI=1S/C21H15NO3S2/c1-11(2)26-21-14(10-22)18(19(27-21)20(23)24)13-7-5-9-16-17(13)12-6-3-4-8-15(12)25-16/h3-9,11H,1-2H3,(H,23,24)
InChIKeySGOZDYFIDIJHFF-UHFFFAOYSA-N
XLogP6.38
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 71522038) is 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is CC(C)Sc1sc(C(=O)O)c(-c2cccc3oc4ccccc4c23)c1C#N.
What is the InChIKey of 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is SGOZDYFIDIJHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3S2/c1-11(2)26-21-14(10-22)18(19(27-21)20(23)24)13-7-5-9-16-17(13)12-6-3-4-8-15(12)25-16/h3-9,11H,1-2H3,(H,23,24).
What are the key properties of 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-dibenzofuran-1-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 71522038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).