5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole

C22H18ClNS2 — CID 2732824

IUPAC5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole
SMILESCSc1ccc(-c2c(-c3cccs3)cc(-c3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C22H18ClNS2/c1-24-20(15-5-9-17(23)10-6-15)14-19(21-4-3-13-26-21)22(24)16-7-11-18(25-2)12-8-16/h3-14H,1-2H3
InChIKeyGITXOKAPJLCKGQ-UHFFFAOYSA-N
MW395.98 g/mol
LogP7.46
Rot. Bonds4

About 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole

5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole (PubChem CID 2732824) has the molecular formula C22H18ClNS2 and a molecular weight of 395.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole
PubChem CID2732824
Molecular FormulaC22H18ClNS2
Molecular Weight395.98 g/mol
Exact Mass395.06
IUPAC Name5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole
SMILESCSc1ccc(-c2c(-c3cccs3)cc(-c3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C22H18ClNS2/c1-24-20(15-5-9-17(23)10-6-15)14-19(21-4-3-13-26-21)22(24)16-7-11-18(25-2)12-8-16/h3-14H,1-2H3
InChIKeyGITXOKAPJLCKGQ-UHFFFAOYSA-N
XLogP7.46
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.98
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole?
The IUPAC name of 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole (CID 2732824) is 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole?
The canonical SMILES for 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole is CSc1ccc(-c2c(-c3cccs3)cc(-c3ccc(Cl)cc3)n2C)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole?
The InChIKey is GITXOKAPJLCKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNS2/c1-24-20(15-5-9-17(23)10-6-15)14-19(21-4-3-13-26-21)22(24)16-7-11-18(25-2)12-8-16/h3-14H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole?
5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole has a molecular weight of 395.98 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-methyl-2-(4-methylsulfanylphenyl)-3-thiophen-2-ylpyrrole is sourced from PubChem (CID 2732824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).