5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole

C20H25NS — CID 134390255

IUPAC5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole
SMILESC=Cc1ccccc1SCCC1=CC(CC2CCCC2)=NC1
InChIInChI=1S/C20H25NS/c1-2-18-9-5-6-10-20(18)22-12-11-17-14-19(21-15-17)13-16-7-3-4-8-16/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13,15H2
InChIKeyNCBHYLWFAKXHIW-UHFFFAOYSA-N
MW311.49 g/mol
LogP5.77
Rot. Bonds7

About 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole

5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole (PubChem CID 134390255) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole
PubChem CID134390255
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole
SMILESC=Cc1ccccc1SCCC1=CC(CC2CCCC2)=NC1
InChIInChI=1S/C20H25NS/c1-2-18-9-5-6-10-20(18)22-12-11-17-14-19(21-15-17)13-16-7-3-4-8-16/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13,15H2
InChIKeyNCBHYLWFAKXHIW-UHFFFAOYSA-N
XLogP5.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole?
The IUPAC name of 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole (CID 134390255) is 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole.
What is the SMILES notation for 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole?
The canonical SMILES for 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole is C=Cc1ccccc1SCCC1=CC(CC2CCCC2)=NC1.
What is the InChIKey of 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole?
The InChIKey is NCBHYLWFAKXHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-2-18-9-5-6-10-20(18)22-12-11-17-14-19(21-15-17)13-16-7-3-4-8-16/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13,15H2.
What are the key properties of 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole?
5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole has a molecular weight of 311.49 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole is sourced from PubChem (CID 134390255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).