2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone

C15H19Cl2NO2S — CID 81097946

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(CN1CCC2(O)CCCCC2C1)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H19Cl2NO2S/c16-13-7-11(14(17)21-13)12(19)9-18-6-5-15(20)4-2-1-3-10(15)8-18/h7,10,20H,1-6,8-9H2
InChIKeyMMXMNKVYCNQYMT-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.86
Rot. Bonds3

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone (PubChem CID 81097946) has the molecular formula C15H19Cl2NO2S and a molecular weight of 348.30 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
PubChem CID81097946
Molecular FormulaC15H19Cl2NO2S
Molecular Weight348.30 g/mol
Exact Mass347.05
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(CN1CCC2(O)CCCCC2C1)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H19Cl2NO2S/c16-13-7-11(14(17)21-13)12(19)9-18-6-5-15(20)4-2-1-3-10(15)8-18/h7,10,20H,1-6,8-9H2
InChIKeyMMXMNKVYCNQYMT-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone
CID 81096757
2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 124735256
2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43227260
1-(2,5-dichlorothiophen-3-yl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63634616
1-(2,5-dichlorothiophen-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43797009
1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 55216582
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide
CID 81115110
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 102727232
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43228932
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N,N-bis(prop-2-enyl)acetamide
CID 81108069
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 60710450

Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone (CID 81097946) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone is O=C(CN1CCC2(O)CCCCC2C1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The InChIKey is MMXMNKVYCNQYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2S/c16-13-7-11(14(17)21-13)12(19)9-18-6-5-15(20)4-2-1-3-10(15)8-18/h7,10,20H,1-6,8-9H2.
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone has a molecular weight of 348.30 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone is sourced from PubChem (CID 81097946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).