[(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone

C16H18N2OS — CID 95630049

IUPAC[(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone
SMILESC[C@@H]1SCCN(C(=O)c2ccc3ccccc3n2)[C@@H]1C
InChIInChI=1S/C16H18N2OS/c1-11-12(2)20-10-9-18(11)16(19)15-8-7-13-5-3-4-6-14(13)17-15/h3-8,11-12H,9-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyTXSHZFWLNWFILN-NEPJUHHUSA-N
MW286.40 g/mol
LogP3.20
Rot. Bonds1

About [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone

[(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone (PubChem CID 95630049) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone
PubChem CID95630049
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name[(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone
SMILESC[C@@H]1SCCN(C(=O)c2ccc3ccccc3n2)[C@@H]1C
InChIInChI=1S/C16H18N2OS/c1-11-12(2)20-10-9-18(11)16(19)15-8-7-13-5-3-4-6-14(13)17-15/h3-8,11-12H,9-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyTXSHZFWLNWFILN-NEPJUHHUSA-N
XLogP3.20
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-1,3-thiazolidin-3-yl)-quinolin-2-ylmethanone
CID 122331673
(2,3-dimethylthiomorpholin-4-yl)-(2-hydroxyphenyl)methanone
CID 115634458
[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 129427982
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 95319800
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 40744893
[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 171530362
(2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone
CID 115634504
3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107370020
(2,3-dimethylthiomorpholin-4-yl)-(1H-indol-3-yl)methanone
CID 115634509
[2-(methylaminomethyl)piperidin-1-yl]-quinolin-2-ylmethanone
CID 63249558
(3S,6S)-6-methyl-1-(quinoline-2-carbonyl)piperidine-3-carboxamide
CID 95151470
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone?
The IUPAC name of [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone (CID 95630049) is [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone is C[C@@H]1SCCN(C(=O)c2ccc3ccccc3n2)[C@@H]1C.
What is the InChIKey of [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone?
The InChIKey is TXSHZFWLNWFILN-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-12(2)20-10-9-18(11)16(19)15-8-7-13-5-3-4-6-14(13)17-15/h3-8,11-12H,9-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone?
[(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone has a molecular weight of 286.40 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 95630049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).