[(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

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

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

Launch Full Analysis

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).