2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide

C15H16N2O4S — CID 56875756

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide
SMILESO=C(NC1C=CS(=O)(=O)C1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H16N2O4S/c18-14(16-13-6-8-22(20,21)10-13)15(19)17-7-5-11-3-1-2-4-12(11)9-17/h1-4,6,8,13H,5,7,9-10H2,(H,16,18)
InChIKeyLJSABJXTUMWSFA-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.00
Rot. Bonds1

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide (PubChem CID 56875756) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide
PubChem CID56875756
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide
SMILESO=C(NC1C=CS(=O)(=O)C1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H16N2O4S/c18-14(16-13-6-8-22(20,21)10-13)15(19)17-7-5-11-3-1-2-4-12(11)9-17/h1-4,6,8,13H,5,7,9-10H2,(H,16,18)
InChIKeyLJSABJXTUMWSFA-UHFFFAOYSA-N
XLogP-0.00
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108525679
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525634
2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884
N-benzhydryl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108508045
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 108518342
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2-oxoacetamide
CID 108506402
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrrolidine-1-carboxamide
CID 115583168
4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione
CID 139980455
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide (CID 56875756) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide is O=C(NC1C=CS(=O)(=O)C1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide?
The InChIKey is LJSABJXTUMWSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-14(16-13-6-8-22(20,21)10-13)15(19)17-7-5-11-3-1-2-4-12(11)9-17/h1-4,6,8,13H,5,7,9-10H2,(H,16,18).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide has a molecular weight of 320.37 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide is sourced from PubChem (CID 56875756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).