1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone

C22H28N2O3S — CID 46006639

IUPAC1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone
SMILESCc1cccc(OCC2c3ccsc3CCN2C(=O)CNCC2CCCO2)c1
InChIInChI=1S/C22H28N2O3S/c1-16-4-2-5-17(12-16)27-15-20-19-8-11-28-21(19)7-9-24(20)22(25)14-23-13-18-6-3-10-26-18/h2,4-5,8,11-12,18,20,23H,3,6-7,9-10,13-15H2,1H3
InChIKeyICPHADGZDHMSCR-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.33
Rot. Bonds7

About 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone

1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone (PubChem CID 46006639) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone
PubChem CID46006639
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone
SMILESCc1cccc(OCC2c3ccsc3CCN2C(=O)CNCC2CCCO2)c1
InChIInChI=1S/C22H28N2O3S/c1-16-4-2-5-17(12-16)27-15-20-19-8-11-28-21(19)7-9-24(20)22(25)14-23-13-18-6-3-10-26-18/h2,4-5,8,11-12,18,20,23H,3,6-7,9-10,13-15H2,1H3
InChIKeyICPHADGZDHMSCR-UHFFFAOYSA-N
XLogP3.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93167795
N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98424080
3-methoxy-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98423922
3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 93172282
N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46010831
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119689703
N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93167774
2-[[(2S)-2-hydroxypropyl]-[[(2R)-oxolan-2-yl]methyl]amino]-1-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129422936
N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93168922
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119689704
2-[cyclopropylmethyl-[(2R)-2-hydroxypropyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220697
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93168548

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone?
The IUPAC name of 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone (CID 46006639) is 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone.
What is the SMILES notation for 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone?
The canonical SMILES for 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone is Cc1cccc(OCC2c3ccsc3CCN2C(=O)CNCC2CCCO2)c1.
What is the InChIKey of 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone?
The InChIKey is ICPHADGZDHMSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-4-2-5-17(12-16)27-15-20-19-8-11-28-21(19)7-9-24(20)22(25)14-23-13-18-6-3-10-26-18/h2,4-5,8,11-12,18,20,23H,3,6-7,9-10,13-15H2,1H3.
What are the key properties of 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone?
1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone has a molecular weight of 400.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(oxolan-2-ylmethylamino)ethanone is sourced from PubChem (CID 46006639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).