1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole

C22H19NS — CID 134951018

IUPAC1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole
SMILESCc1cn(Cc2ccccc2)c(-c2cccs2)c1-c1ccccc1
InChIInChI=1S/C22H19NS/c1-17-15-23(16-18-9-4-2-5-10-18)22(20-13-8-14-24-20)21(17)19-11-6-3-7-12-19/h2-15H,16H2,1H3
InChIKeyUQMCWMSQQLISAH-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.24
Rot. Bonds4

About 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole

1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole (PubChem CID 134951018) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole
PubChem CID134951018
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole
SMILESCc1cn(Cc2ccccc2)c(-c2cccs2)c1-c1ccccc1
InChIInChI=1S/C22H19NS/c1-17-15-23(16-18-9-4-2-5-10-18)22(20-13-8-14-24-20)21(17)19-11-6-3-7-12-19/h2-15H,16H2,1H3
InChIKeyUQMCWMSQQLISAH-UHFFFAOYSA-N
XLogP6.24
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole?
The IUPAC name of 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole (CID 134951018) is 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole.
What is the SMILES notation for 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole?
The canonical SMILES for 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole is Cc1cn(Cc2ccccc2)c(-c2cccs2)c1-c1ccccc1.
What is the InChIKey of 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole?
The InChIKey is UQMCWMSQQLISAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-17-15-23(16-18-9-4-2-5-10-18)22(20-13-8-14-24-20)21(17)19-11-6-3-7-12-19/h2-15H,16H2,1H3.
What are the key properties of 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole?
1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole has a molecular weight of 329.47 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-3-phenyl-2-thiophen-2-ylpyrrole is sourced from PubChem (CID 134951018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).