2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone

C23H20N2O2S — CID 66492591

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C23H20N2O2S/c26-23(16-24-14-13-17-7-1-2-8-18(17)15-24)25-19-9-3-5-11-21(19)28(27)22-12-6-4-10-20(22)25/h1-12H,13-16H2
InChIKeyHMJYLSFNWJJWJG-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.89
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone (PubChem CID 66492591) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone
PubChem CID66492591
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C23H20N2O2S/c26-23(16-24-14-13-17-7-1-2-8-18(17)15-24)25-19-9-3-5-11-21(19)28(27)22-12-6-4-10-20(22)25/h1-12H,13-16H2
InChIKeyHMJYLSFNWJJWJG-UHFFFAOYSA-N
XLogP3.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate
CID 66507360
1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 66507423
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]imidazolidin-2-one
CID 8897146
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8896899
2-(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenoxazin-10-ylethanone
CID 69450509
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
CID 777342
N-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 652836
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 71892135
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 166232149
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)acetamide
CID 6458103

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone (CID 66492591) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone is O=C(CN1CCc2ccccc2C1)N1c2ccccc2S(=O)c2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone?
The InChIKey is HMJYLSFNWJJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c26-23(16-24-14-13-17-7-1-2-8-18(17)15-24)25-19-9-3-5-11-21(19)28(27)22-12-6-4-10-20(22)25/h1-12H,13-16H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone has a molecular weight of 388.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone is sourced from PubChem (CID 66492591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).