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

C24H34N2O3S — CID 46026806

IUPAC2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)CC(C)O)cc1
InChIInChI=1S/C24H34N2O3S/c1-17(2)13-25(14-19(4)27)15-24(28)26-11-9-23-21(10-12-30-23)22(26)16-29-20-7-5-18(3)6-8-20/h5-8,10,12,17,19,22,27H,9,11,13-16H2,1-4H3
InChIKeyHMZJFQLWXTXEFW-UHFFFAOYSA-N
MW430.61 g/mol
LogP3.90
Rot. Bonds9

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

2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46026806) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID46026806
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)CC(C)O)cc1
InChIInChI=1S/C24H34N2O3S/c1-17(2)13-25(14-19(4)27)15-24(28)26-11-9-23-21(10-12-30-23)22(26)16-29-20-7-5-18(3)6-8-20/h5-8,10,12,17,19,22,27H,9,11,13-16H2,1-4H3
InChIKeyHMZJFQLWXTXEFW-UHFFFAOYSA-N
XLogP3.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
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
N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 46011454
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
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
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 93169175
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
1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea
CID 46012682
3-methyl-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
CID 93169147

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 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) is 2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)CC(C)O)cc1.
What is the InChIKey of 2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is HMZJFQLWXTXEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-17(2)13-25(14-19(4)27)15-24(28)26-11-9-23-21(10-12-30-23)22(26)16-29-20-7-5-18(3)6-8-20/h5-8,10,12,17,19,22,27H,9,11,13-16H2,1-4H3.
What are the key properties of 2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 430.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxypropyl(2-methylpropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46026806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).