1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol

C22H25ClN2O2S — CID 138610577

IUPAC1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
SMILESCCC(O)c1cc2nccc(-c3cc(Cl)cc(C)c3OC(C)C3CNC3)c2s1
InChIInChI=1S/C22H25ClN2O2S/c1-4-19(26)20-9-18-22(28-20)16(5-6-25-18)17-8-15(23)7-12(2)21(17)27-13(3)14-10-24-11-14/h5-9,13-14,19,24,26H,4,10-11H2,1-3H3
InChIKeyAXZVXMVKMHZCKO-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.36
Rot. Bonds6

About 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol

1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol (PubChem CID 138610577) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
PubChem CID138610577
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC Name1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
SMILESCCC(O)c1cc2nccc(-c3cc(Cl)cc(C)c3OC(C)C3CNC3)c2s1
InChIInChI=1S/C22H25ClN2O2S/c1-4-19(26)20-9-18-22(28-20)16(5-6-25-18)17-8-15(23)7-12(2)21(17)27-13(3)14-10-24-11-14/h5-9,13-14,19,24,26H,4,10-11H2,1-3H3
InChIKeyAXZVXMVKMHZCKO-UHFFFAOYSA-N
XLogP5.36
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
CID 138609820
1-[(1S)-1-[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propyl]pyrrolidine-2,5-dione
CID 138610206
[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 159894434
[7-[2-(azetidin-2-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methanol
CID 138609798
[7-[2-[[(2R)-azetidin-2-yl]methoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methanol
CID 138609796
(1R)-1-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
CID 158769667
1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 154606498
1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
CID 166784951
7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridine
CID 155004889
3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138609921
[7-[5-chloro-3-methyl-2-[4-(methylamino)cyclohexyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methanol
CID 138610055
3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138610351

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?
The IUPAC name of 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol (CID 138610577) is 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol.
What is the SMILES notation for 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?
The canonical SMILES for 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol is CCC(O)c1cc2nccc(-c3cc(Cl)cc(C)c3OC(C)C3CNC3)c2s1.
What is the InChIKey of 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?
The InChIKey is AXZVXMVKMHZCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-4-19(26)20-9-18-22(28-20)16(5-6-25-18)17-8-15(23)7-12(2)21(17)27-13(3)14-10-24-11-14/h5-9,13-14,19,24,26H,4,10-11H2,1-3H3.
What are the key properties of 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?
1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol has a molecular weight of 416.97 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-[1-(azetidin-3-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]propan-1-ol is sourced from PubChem (CID 138610577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).