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

C25H36N2O3S — CID 129421093

IUPAC2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1
InChIInChI=1S/C25H36N2O3S/c1-4-6-20(28)16-26(13-5-2)17-25(29)27-14-11-24-22(12-15-31-24)23(27)18-30-21-9-7-19(3)8-10-21/h7-10,12,15,20,23,28H,4-6,11,13-14,16-18H2,1-3H3/t20-,23+/m0/s1
InChIKeyOPZKSNAVAZBEPP-NZQKXSOJSA-N
MW444.64 g/mol
LogP4.43
Rot. Bonds11

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

2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 129421093) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID129421093
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1
InChIInChI=1S/C25H36N2O3S/c1-4-6-20(28)16-26(13-5-2)17-25(29)27-14-11-24-22(12-15-31-24)23(27)18-30-21-9-7-19(3)8-10-21/h7-10,12,15,20,23,28H,4-6,11,13-14,16-18H2,1-3H3/t20-,23+/m0/s1
InChIKeyOPZKSNAVAZBEPP-NZQKXSOJSA-N
XLogP4.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

2-[2-hydroxybutyl(2-methoxyethyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026808
2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42843325
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-[[(2S)-2-hydroxybutyl]-propylamino]-1-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99730356
2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46026820
2-[[(2R)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220329
2-[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-propylamino]-1-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93220445
1-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propylamino]ethanone
CID 99731486
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
2-[cyclopropylmethyl-[(2S)-2-hydroxypentyl]amino]-1-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129422833
2-[(2-hydroxy-3-prop-2-ynoxypropyl)-propylamino]-1-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46027153
1-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]ethanone
CID 99729082

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 129421093) is 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1.
What is the InChIKey of 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is OPZKSNAVAZBEPP-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-4-6-20(28)16-26(13-5-2)17-25(29)27-14-11-24-22(12-15-31-24)23(27)18-30-21-9-7-19(3)8-10-21/h7-10,12,15,20,23,28H,4-6,11,13-14,16-18H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 444.64 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxypentyl]-propylamino]-1-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 129421093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).