2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile

C15H16N2O5S — CID 110449005

IUPAC2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(C1CCS(=O)(=O)C1)C2C#N
InChIInChI=1S/C15H16N2O5S/c1-21-10-5-11-14(13(6-10)22-2)12(7-16)17(15(11)18)9-3-4-23(19,20)8-9/h5-6,9,12H,3-4,8H2,1-2H3
InChIKeyJMQGJYTXOUFBSP-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.91
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile

2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449005) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449005
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(C1CCS(=O)(=O)C1)C2C#N
InChIInChI=1S/C15H16N2O5S/c1-21-10-5-11-14(13(6-10)22-2)12(7-16)17(15(11)18)9-3-4-23(19,20)8-9/h5-6,9,12H,3-4,8H2,1-2H3
InChIKeyJMQGJYTXOUFBSP-UHFFFAOYSA-N
XLogP0.91
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Porritoxin sulfonic acid
CID 101260436
2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448577
2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448617
2-[(2-fluorophenyl)methyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448997
2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449010
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxybenzamide
CID 17457306
4,6-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3H-isoindol-1-one
CID 178076110
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide
CID 2542095
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-propylbenzamide
CID 4881415
N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide
CID 6600268
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110449005) is 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(OC)c2c(c1)C(=O)N(C1CCS(=O)(=O)C1)C2C#N.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is JMQGJYTXOUFBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-21-10-5-11-14(13(6-10)22-2)12(7-16)17(15(11)18)9-3-4-23(19,20)8-9/h5-6,9,12H,3-4,8H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 336.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).