2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole

C24H21NS — CID 138978110

IUPAC2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole
SMILESCSc1ccccc1-c1cc(-c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C24H21NS/c1-18-22(19-11-5-3-6-12-19)17-23(21-15-9-10-16-24(21)26-2)25(18)20-13-7-4-8-14-20/h3-17H,1-2H3
InChIKeyONPKOVNNULUYGQ-UHFFFAOYSA-N
MW355.51 g/mol
LogP6.84
Rot. Bonds4

About 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole

2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole (PubChem CID 138978110) has the molecular formula C24H21NS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole.

Molecular Properties

Compound Name2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole
PubChem CID138978110
Molecular FormulaC24H21NS
Molecular Weight355.51 g/mol
Exact Mass355.14
IUPAC Name2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole
SMILESCSc1ccccc1-c1cc(-c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C24H21NS/c1-18-22(19-11-5-3-6-12-19)17-23(21-15-9-10-16-24(21)26-2)25(18)20-13-7-4-8-14-20/h3-17H,1-2H3
InChIKeyONPKOVNNULUYGQ-UHFFFAOYSA-N
XLogP6.84
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole?
The IUPAC name of 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole (CID 138978110) is 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole.
What is the SMILES notation for 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole?
The canonical SMILES for 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole is CSc1ccccc1-c1cc(-c2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole?
The InChIKey is ONPKOVNNULUYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NS/c1-18-22(19-11-5-3-6-12-19)17-23(21-15-9-10-16-24(21)26-2)25(18)20-13-7-4-8-14-20/h3-17H,1-2H3.
What are the key properties of 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole?
2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole has a molecular weight of 355.51 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylsulfanylphenyl)-1,3-diphenylpyrrole is sourced from PubChem (CID 138978110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).