2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile

C21H20N2OS — CID 13236222

IUPAC2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile
SMILESCCC(C)SC1=C(C#N)C(c2ccccc2)(c2ccccc2)C(=O)N1
InChIInChI=1S/C21H20N2OS/c1-3-15(2)25-19-18(14-22)21(20(24)23-19,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3H2,1-2H3,(H,23,24)
InChIKeyIUYQJERTBJNIJI-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.37
Rot. Bonds5

About 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile

2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile (PubChem CID 13236222) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile
PubChem CID13236222
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile
SMILESCCC(C)SC1=C(C#N)C(c2ccccc2)(c2ccccc2)C(=O)N1
InChIInChI=1S/C21H20N2OS/c1-3-15(2)25-19-18(14-22)21(20(24)23-19,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3H2,1-2H3,(H,23,24)
InChIKeyIUYQJERTBJNIJI-UHFFFAOYSA-N
XLogP4.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile (CID 13236222) is 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile is CCC(C)SC1=C(C#N)C(c2ccccc2)(c2ccccc2)C(=O)N1.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile?
The InChIKey is IUYQJERTBJNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-3-15(2)25-19-18(14-22)21(20(24)23-19,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3H2,1-2H3,(H,23,24).
What are the key properties of 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile?
2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile has a molecular weight of 348.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-oxo-4,4-diphenyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 13236222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).