1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C18H24N2O2S — CID 97224831

IUPAC1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(C(=O)N3CCS[C@@H](C)[C@@H]3C)ccc21
InChIInChI=1S/C18H24N2O2S/c1-12-13(2)23-10-9-19(12)18(22)16-6-7-17-15(11-16)5-4-8-20(17)14(3)21/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyDWAPQWUBDXYZMA-STQMWFEESA-N
MW332.47 g/mol
LogP2.95
Rot. Bonds1

About 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 97224831) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID97224831
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(C(=O)N3CCS[C@@H](C)[C@@H]3C)ccc21
InChIInChI=1S/C18H24N2O2S/c1-12-13(2)23-10-9-19(12)18(22)16-6-7-17-15(11-16)5-4-8-20(17)14(3)21/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyDWAPQWUBDXYZMA-STQMWFEESA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 97224831) is 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(C(=O)N3CCS[C@@H](C)[C@@H]3C)ccc21.
What is the InChIKey of 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is DWAPQWUBDXYZMA-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-12-13(2)23-10-9-19(12)18(22)16-6-7-17-15(11-16)5-4-8-20(17)14(3)21/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 332.47 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 97224831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).