1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine

C22H23NS — CID 11515502

IUPAC1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine
SMILESCC(c1ccc(-c2ccc(-c3ccsc3)cc2)cc1)N1CCCC1
InChIInChI=1S/C22H23NS/c1-17(23-13-2-3-14-23)18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-15-24-16-22/h4-12,15-17H,2-3,13-14H2,1H3
InChIKeyORHNRHBQDQFLEH-UHFFFAOYSA-N
MW333.50 g/mol
LogP6.24
Rot. Bonds4

About 1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine

1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine (PubChem CID 11515502) has the molecular formula C22H23NS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine
PubChem CID11515502
Molecular FormulaC22H23NS
Molecular Weight333.50 g/mol
Exact Mass333.16
IUPAC Name1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine
SMILESCC(c1ccc(-c2ccc(-c3ccsc3)cc2)cc1)N1CCCC1
InChIInChI=1S/C22H23NS/c1-17(23-13-2-3-14-23)18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-15-24-16-22/h4-12,15-17H,2-3,13-14H2,1H3
InChIKeyORHNRHBQDQFLEH-UHFFFAOYSA-N
XLogP6.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
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-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine?
The IUPAC name of 1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine (CID 11515502) is 1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine.
What is the SMILES notation for 1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine?
The canonical SMILES for 1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine is CC(c1ccc(-c2ccc(-c3ccsc3)cc2)cc1)N1CCCC1.
What is the InChIKey of 1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine?
The InChIKey is ORHNRHBQDQFLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NS/c1-17(23-13-2-3-14-23)18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-15-24-16-22/h4-12,15-17H,2-3,13-14H2,1H3.
What are the key properties of 1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine?
1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine has a molecular weight of 333.50 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-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine is sourced from PubChem (CID 11515502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).