2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile

C22H19FN2S — CID 174167410

IUPAC2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)cc2)s1
InChIInChI=1S/C22H19FN2S/c1-15-12-20(17-4-5-18(14-24)21(23)13-17)22(26-15)16-6-8-19(9-7-16)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyVSDHAWRZSKVGEL-UHFFFAOYSA-N
MW362.47 g/mol
LogP6.00
Rot. Bonds3

About 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile

2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile (PubChem CID 174167410) has the molecular formula C22H19FN2S and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile
PubChem CID174167410
Molecular FormulaC22H19FN2S
Molecular Weight362.47 g/mol
Exact Mass362.13
IUPAC Name2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)cc2)s1
InChIInChI=1S/C22H19FN2S/c1-15-12-20(17-4-5-18(14-24)21(23)13-17)22(26-15)16-6-8-19(9-7-16)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyVSDHAWRZSKVGEL-UHFFFAOYSA-N
XLogP6.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile (CID 174167410) is 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile is Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)cc2)s1.
What is the InChIKey of 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile?
The InChIKey is VSDHAWRZSKVGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2S/c1-15-12-20(17-4-5-18(14-24)21(23)13-17)22(26-15)16-6-8-19(9-7-16)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile?
2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile has a molecular weight of 362.47 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-methyl-2-(4-pyrrolidin-1-ylphenyl)thiophen-3-yl]benzonitrile is sourced from PubChem (CID 174167410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).