2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile

C21H21N3S — CID 54012310

IUPAC2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile
SMILESCC(C)(C)n1cc(-c2ccc(Sc3ccccc3)cc2)c(C#N)c1N
InChIInChI=1S/C21H21N3S/c1-21(2,3)24-14-19(18(13-22)20(24)23)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-12,14H,23H2,1-3H3
InChIKeyKTEZZZQHUOYMMY-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.52
Rot. Bonds3

About 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile

2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile (PubChem CID 54012310) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile
PubChem CID54012310
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile
SMILESCC(C)(C)n1cc(-c2ccc(Sc3ccccc3)cc2)c(C#N)c1N
InChIInChI=1S/C21H21N3S/c1-21(2,3)24-14-19(18(13-22)20(24)23)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-12,14H,23H2,1-3H3
InChIKeyKTEZZZQHUOYMMY-UHFFFAOYSA-N
XLogP5.52
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile (CID 54012310) is 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile is CC(C)(C)n1cc(-c2ccc(Sc3ccccc3)cc2)c(C#N)c1N.
What is the InChIKey of 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile?
The InChIKey is KTEZZZQHUOYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-21(2,3)24-14-19(18(13-22)20(24)23)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-12,14H,23H2,1-3H3.
What are the key properties of 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile?
2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile has a molecular weight of 347.49 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-tert-butyl-4-(4-phenylsulfanylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 54012310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).