5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one

C14H16N2O2S — CID 110695458

IUPAC5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one
SMILESO=C1CSCC(C(=O)N2CCc3ccccc3C2)N1
InChIInChI=1S/C14H16N2O2S/c17-13-9-19-8-12(15-13)14(18)16-6-5-10-3-1-2-4-11(10)7-16/h1-4,12H,5-9H2,(H,15,17)
InChIKeyUQEWRWRYBRJVCQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.80
Rot. Bonds1

About 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one (PubChem CID 110695458) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one
PubChem CID110695458
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one
SMILESO=C1CSCC(C(=O)N2CCc3ccccc3C2)N1
InChIInChI=1S/C14H16N2O2S/c17-13-9-19-8-12(15-13)14(18)16-6-5-10-3-1-2-4-11(10)7-16/h1-4,12H,5-9H2,(H,15,17)
InChIKeyUQEWRWRYBRJVCQ-UHFFFAOYSA-N
XLogP0.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119261638
(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
CID 129402879
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholin-3-one
CID 110696722
1-cyclohexyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazolidin-2-one
CID 134800268
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 91919657
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiomorpholin-3-one
CID 110695493
3,4-dihydro-1H-isoquinolin-2-yl(morpholin-3-yl)methanone;hydrochloride
CID 119669619
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 71884806
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
7,8-dihydro-5H-1,6-naphthyridin-6-yl(1,3-thiazolidin-4-yl)methanone
CID 60862417
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one (CID 110695458) is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one is O=C1CSCC(C(=O)N2CCc3ccccc3C2)N1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one?
The InChIKey is UQEWRWRYBRJVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-13-9-19-8-12(15-13)14(18)16-6-5-10-3-1-2-4-11(10)7-16/h1-4,12H,5-9H2,(H,15,17).
What are the key properties of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one?
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one has a molecular weight of 276.36 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one is sourced from PubChem (CID 110695458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).