2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile

C19H14N2OS2 — CID 14241481

IUPAC2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(Nc2ccccc2)c(C#N)c1C(=O)c1ccccc1
InChIInChI=1S/C19H14N2OS2/c1-23-19-16(17(22)13-8-4-2-5-9-13)15(12-20)18(24-19)21-14-10-6-3-7-11-14/h2-11,21H,1H3
InChIKeyWHQXINYYPGVFIS-UHFFFAOYSA-N
MW350.47 g/mol
LogP5.32
Rot. Bonds5

About 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile

2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile (PubChem CID 14241481) has the molecular formula C19H14N2OS2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile
PubChem CID14241481
Molecular FormulaC19H14N2OS2
Molecular Weight350.47 g/mol
Exact Mass350.05
IUPAC Name2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(Nc2ccccc2)c(C#N)c1C(=O)c1ccccc1
InChIInChI=1S/C19H14N2OS2/c1-23-19-16(17(22)13-8-4-2-5-9-13)15(12-20)18(24-19)21-14-10-6-3-7-11-14/h2-11,21H,1H3
InChIKeyWHQXINYYPGVFIS-UHFFFAOYSA-N
XLogP5.32
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile (CID 14241481) is 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile is CSc1sc(Nc2ccccc2)c(C#N)c1C(=O)c1ccccc1.
What is the InChIKey of 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is WHQXINYYPGVFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2OS2/c1-23-19-16(17(22)13-8-4-2-5-9-13)15(12-20)18(24-19)21-14-10-6-3-7-11-14/h2-11,21H,1H3.
What are the key properties of 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile?
2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 14241481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).