5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile

C22H19FN2O3S3 — CID 130345187

IUPAC5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
SMILESN#Cc1ccc(Sc2cccc(S(=O)(=O)N3CCCC3COc3ccc(F)cc3)c2)s1
InChIInChI=1S/C22H19FN2O3S3/c23-16-6-8-18(9-7-16)28-15-17-3-2-12-25(17)31(26,27)21-5-1-4-19(13-21)29-22-11-10-20(14-24)30-22/h1,4-11,13,17H,2-3,12,15H2
InChIKeyLMAANQWUHOBPHV-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.14
Rot. Bonds7

About 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile

5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile (PubChem CID 130345187) has the molecular formula C22H19FN2O3S3 and a molecular weight of 474.60 g/mol. Its IUPAC name is 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
PubChem CID130345187
Molecular FormulaC22H19FN2O3S3
Molecular Weight474.60 g/mol
Exact Mass474.05
IUPAC Name5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
SMILESN#Cc1ccc(Sc2cccc(S(=O)(=O)N3CCCC3COc3ccc(F)cc3)c2)s1
InChIInChI=1S/C22H19FN2O3S3/c23-16-6-8-18(9-7-16)28-15-17-3-2-12-25(17)31(26,27)21-5-1-4-19(13-21)29-22-11-10-20(14-24)30-22/h1,4-11,13,17H,2-3,12,15H2
InChIKeyLMAANQWUHOBPHV-UHFFFAOYSA-N
XLogP5.14
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
CID 130344919
1-[3-(5-ethylthiophen-2-yl)sulfanylphenyl]sulfonyl-2-phenylpyrrolidine
CID 159517502
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 18672067
3-[(2R)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-5-methylpyridin-2-amine
CID 164640825
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carbonitrile
CID 114166904
3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
CID 110607825
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 86295502
1-(3-chlorophenyl)sulfonyl-2-ethylpyrrolidine
CID 110604704

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile?
The IUPAC name of 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile (CID 130345187) is 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile?
The canonical SMILES for 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile is N#Cc1ccc(Sc2cccc(S(=O)(=O)N3CCCC3COc3ccc(F)cc3)c2)s1.
What is the InChIKey of 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile?
The InChIKey is LMAANQWUHOBPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S3/c23-16-6-8-18(9-7-16)28-15-17-3-2-12-25(17)31(26,27)21-5-1-4-19(13-21)29-22-11-10-20(14-24)30-22/h1,4-11,13,17H,2-3,12,15H2.
What are the key properties of 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile?
5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile has a molecular weight of 474.60 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 130345187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).