2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one

C15H16N2O4S — CID 72886332

IUPAC2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C15H16N2O4S/c18-14(16-7-9-22(20,21)10-8-16)11-17-6-5-12-3-1-2-4-13(12)15(17)19/h1-6H,7-11H2
InChIKeyLMAOZUFOQNCXHK-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.26
Rot. Bonds2

About 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one

2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one (PubChem CID 72886332) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one
PubChem CID72886332
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C15H16N2O4S/c18-14(16-7-9-22(20,21)10-8-16)11-17-6-5-12-3-1-2-4-13(12)15(17)19/h1-6H,7-11H2
InChIKeyLMAOZUFOQNCXHK-UHFFFAOYSA-N
XLogP0.26
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one
CID 97269389
2-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoquinolin-1-one
CID 154838952
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
CID 46506023
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
CID 124739149
6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one
CID 56519020
2-[2-(aminomethyl)prop-2-enyl]isoquinolin-1-one
CID 103072838
2-indol-1-yl-1-thiomorpholin-4-ylethanone
CID 87040837
N-cycloheptyl-2-(1-oxoisoquinolin-2-yl)acetamide
CID 22334244
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
2-[2-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]isoquinolin-1-one
CID 97285089
1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 56817791

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one?
The IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one (CID 72886332) is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one is O=C(Cn1ccc2ccccc2c1=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one?
The InChIKey is LMAOZUFOQNCXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-14(16-7-9-22(20,21)10-8-16)11-17-6-5-12-3-1-2-4-13(12)15(17)19/h1-6H,7-11H2.
What are the key properties of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one?
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one has a molecular weight of 320.37 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]isoquinolin-1-one is sourced from PubChem (CID 72886332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).