(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C16H15Cl2NO2S — CID 42469955

IUPAC(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C16H15Cl2NO2S/c1-10(21-14-3-2-12(17)8-13(14)18)16(20)19-6-4-15-11(9-19)5-7-22-15/h2-3,5,7-8,10H,4,6,9H2,1H3/t10-/m0/s1
InChIKeyKIMKCNLSPQMHEE-JTQLQIEISA-N
MW356.27 g/mol
LogP4.41
Rot. Bonds3

About (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 42469955) has the molecular formula C16H15Cl2NO2S and a molecular weight of 356.27 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
PubChem CID42469955
Molecular FormulaC16H15Cl2NO2S
Molecular Weight356.27 g/mol
Exact Mass355.02
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C16H15Cl2NO2S/c1-10(21-14-3-2-12(17)8-13(14)18)16(20)19-6-4-15-11(9-19)5-7-22-15/h2-3,5,7-8,10H,4,6,9H2,1H3/t10-/m0/s1
InChIKeyKIMKCNLSPQMHEE-JTQLQIEISA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]propanamide
CID 60569382
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-phenylphenoxy)propan-1-one
CID 55607981
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 55525147
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134
(2,5-dichlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 24778011
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
4-chloro-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]benzamide
CID 42470212
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 108726977
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 120659100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 42469955) is (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCc2sccc2C1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The InChIKey is KIMKCNLSPQMHEE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15Cl2NO2S/c1-10(21-14-3-2-12(17)8-13(14)18)16(20)19-6-4-15-11(9-19)5-7-22-15/h2-3,5,7-8,10H,4,6,9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 356.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 42469955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).