1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone

C23H31ClN2O3S — CID 93220201

IUPAC1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@@H](C)O
InChIInChI=1S/C23H31ClN2O3S/c1-16(2)12-25(13-17(3)27)14-23(28)26-10-8-22-20(9-11-30-22)21(26)15-29-19-6-4-18(24)5-7-19/h4-7,9,11,16-17,21,27H,8,10,12-15H2,1-3H3/t17-,21+/m1/s1
InChIKeyGULHOFFKYJGVCM-UTKZUKDTSA-N
MW451.03 g/mol
LogP4.25
Rot. Bonds9

About 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone

1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone (PubChem CID 93220201) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone
PubChem CID93220201
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC Name1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@@H](C)O
InChIInChI=1S/C23H31ClN2O3S/c1-16(2)12-25(13-17(3)27)14-23(28)26-10-8-22-20(9-11-30-22)21(26)15-29-19-6-4-18(24)5-7-19/h4-7,9,11,16-17,21,27H,8,10,12-15H2,1-3H3/t17-,21+/m1/s1
InChIKeyGULHOFFKYJGVCM-UTKZUKDTSA-N
XLogP4.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone with MolForge

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Related Compounds

2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026806
1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone
CID 93220204
1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]-(2-methylpropyl)amino]ethanone
CID 93220203
2-[[(2S)-2-hydroxypropyl]-(3-methylbutyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129427187
2-[2-hydroxypropyl(prop-2-enyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026883
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 93166482
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 46009876
2-[(2-hydroxy-2-phenylethyl)-(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843318
1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone
CID 46026885
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 98281906
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide
CID 93166266
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-[(2R)-2-methylbutyl]butanamide
CID 93166413

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone?
The IUPAC name of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone (CID 93220201) is 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone.
What is the SMILES notation for 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone?
The canonical SMILES for 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone is CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@@H](C)O.
What is the InChIKey of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone?
The InChIKey is GULHOFFKYJGVCM-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H31ClN2O3S/c1-16(2)12-25(13-17(3)27)14-23(28)26-10-8-22-20(9-11-30-22)21(26)15-29-19-6-4-18(24)5-7-19/h4-7,9,11,16-17,21,27H,8,10,12-15H2,1-3H3/t17-,21+/m1/s1.
What are the key properties of 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone?
1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone has a molecular weight of 451.03 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxypropyl]-(2-methylpropyl)amino]ethanone is sourced from PubChem (CID 93220201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).