3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid

C23H22N2O3S — CID 19960278

IUPAC3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid
SMILESN#Cc1ccc2sc(CC(C(=O)O)c3ccc(OCC4CCNC4)cc3)cc2c1
InChIInChI=1S/C23H22N2O3S/c24-12-15-1-6-22-18(9-15)10-20(29-22)11-21(23(26)27)17-2-4-19(5-3-17)28-14-16-7-8-25-13-16/h1-6,9-10,16,21,25H,7-8,11,13-14H2,(H,26,27)
InChIKeyCTVCYPDCZBRWHF-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.17
Rot. Bonds7

About 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid

3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid (PubChem CID 19960278) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid
PubChem CID19960278
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid
SMILESN#Cc1ccc2sc(CC(C(=O)O)c3ccc(OCC4CCNC4)cc3)cc2c1
InChIInChI=1S/C23H22N2O3S/c24-12-15-1-6-22-18(9-15)10-20(29-22)11-21(23(26)27)17-2-4-19(5-3-17)28-14-16-7-8-25-13-16/h1-6,9-10,16,21,25H,7-8,11,13-14H2,(H,26,27)
InChIKeyCTVCYPDCZBRWHF-UHFFFAOYSA-N
XLogP4.17
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
4-(piperidin-4-ylmethoxy)benzonitrile
CID 10560682
N-[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenyl]acetamide
CID 86321304
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone
CID 170861087
5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole
CID 84697866
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate
CID 174567843
dimethyl 5-[[(3S)-pyrrolidin-3-yl]methoxy]benzene-1,3-dicarboxylate
CID 165437442
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid (CID 19960278) is 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid is N#Cc1ccc2sc(CC(C(=O)O)c3ccc(OCC4CCNC4)cc3)cc2c1.
What is the InChIKey of 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid?
The InChIKey is CTVCYPDCZBRWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c24-12-15-1-6-22-18(9-15)10-20(29-22)11-21(23(26)27)17-2-4-19(5-3-17)28-14-16-7-8-25-13-16/h1-6,9-10,16,21,25H,7-8,11,13-14H2,(H,26,27).
What are the key properties of 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid?
3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid has a molecular weight of 406.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 19960278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).