4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid

C26H26N2O3S — CID 123285265

IUPAC4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid
SMILESN#CCC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sccc4C3)c2)cc1
InChIInChI=1S/C26H26N2O3S/c27-11-8-22(15-26(29)30)21-4-6-24(7-5-21)31-18-20-3-1-2-19(14-20)16-28-12-9-25-23(17-28)10-13-32-25/h1-7,10,13-14,22H,8-9,12,15-18H2,(H,29,30)
InChIKeySTAKMQSAGFDGMG-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.36
Rot. Bonds9

About 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid

4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 123285265) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID123285265
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid
SMILESN#CCC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sccc4C3)c2)cc1
InChIInChI=1S/C26H26N2O3S/c27-11-8-22(15-26(29)30)21-4-6-24(7-5-21)31-18-20-3-1-2-19(14-20)16-28-12-9-25-23(17-28)10-13-32-25/h1-7,10,13-14,22H,8-9,12,15-18H2,(H,29,30)
InChIKeySTAKMQSAGFDGMG-UHFFFAOYSA-N
XLogP5.36
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride
CID 122511139
3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195960
3-[4-[[3-[(2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511136
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
(3S)-3-[4-[[3-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511103
(3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195987
3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511148
[(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 135170580
(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511122
lithium 3-cyano-3-[4-[[3-(4,6-dihydrofuro[3,4-c]pyrrol-5-ylmethyl)phenyl]methoxy]phenyl]propanoate
CID 118196039
3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide
CID 86954166
(3R)-4-hydroxy-3-(4-phenylmethoxyphenyl)butanenitrile
CID 142968538

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid (CID 123285265) is 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid is N#CCC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sccc4C3)c2)cc1.
What is the InChIKey of 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is STAKMQSAGFDGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c27-11-8-22(15-26(29)30)21-4-6-24(7-5-21)31-18-20-3-1-2-19(14-20)16-28-12-9-25-23(17-28)10-13-32-25/h1-7,10,13-14,22H,8-9,12,15-18H2,(H,29,30).
What are the key properties of 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid?
4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 446.57 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 123285265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).