2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile

C18H20N2O2S — CID 94172251

IUPAC2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OC[C@@H](O)CN2CCc3sccc3C2)cc1
InChIInChI=1S/C18H20N2O2S/c19-8-5-14-1-3-17(4-2-14)22-13-16(21)12-20-9-6-18-15(11-20)7-10-23-18/h1-4,7,10,16,21H,5-6,9,11-13H2/t16-/m0/s1
InChIKeyUGNYENZRJJYLRG-INIZCTEOSA-N
MW328.44 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile

2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile (PubChem CID 94172251) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile
PubChem CID94172251
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OC[C@@H](O)CN2CCc3sccc3C2)cc1
InChIInChI=1S/C18H20N2O2S/c19-8-5-14-1-3-17(4-2-14)22-13-16(21)12-20-9-6-18-15(11-20)7-10-23-18/h1-4,7,10,16,21H,5-6,9,11-13H2/t16-/m0/s1
InChIKeyUGNYENZRJJYLRG-INIZCTEOSA-N
XLogP2.61
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile with MolForge

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Related Compounds

N-[4-[(2R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 36946736
ethyl 4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
CID 30415507
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethoxypropan-2-ol
CID 63931900
2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile
CID 55382085
2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740953
2-[4-[(2R)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740949
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylpropanenitrile
CID 43093243
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol
CID 58928272
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
2-[4-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]acetonitrile
CID 100836371

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile (CID 94172251) is 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile is N#CCc1ccc(OC[C@@H](O)CN2CCc3sccc3C2)cc1.
What is the InChIKey of 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile?
The InChIKey is UGNYENZRJJYLRG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O2S/c19-8-5-14-1-3-17(4-2-14)22-13-16(21)12-20-9-6-18-15(11-20)7-10-23-18/h1-4,7,10,16,21H,5-6,9,11-13H2/t16-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile?
2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile has a molecular weight of 328.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile is sourced from PubChem (CID 94172251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).