3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one

C16H18N2O2S — CID 71975257

IUPAC3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one
SMILESCC1(C)CN(C(=O)c2c[nH]c3ccccc3c2=O)CCS1
InChIInChI=1S/C16H18N2O2S/c1-16(2)10-18(7-8-21-16)15(20)12-9-17-13-6-4-3-5-11(13)14(12)19/h3-6,9H,7-8,10H2,1-2H3,(H,17,19)
InChIKeyXSPUXLPWEHSRQC-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.50
Rot. Bonds1

About 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one

3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one (PubChem CID 71975257) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one
PubChem CID71975257
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one
SMILESCC1(C)CN(C(=O)c2c[nH]c3ccccc3c2=O)CCS1
InChIInChI=1S/C16H18N2O2S/c1-16(2)10-18(7-8-21-16)15(20)12-9-17-13-6-4-3-5-11(13)14(12)19/h3-6,9H,7-8,10H2,1-2H3,(H,17,19)
InChIKeyXSPUXLPWEHSRQC-UHFFFAOYSA-N
XLogP2.50
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,2-dimethylthiomorpholine-4-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103739963
(3,3-dimethylpyrrolidin-1-yl)-(1H-indol-3-yl)methanone
CID 79036861
(3,3-dimethylpiperazin-1-yl)-(1H-indol-3-yl)methanone
CID 115273190
3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one
CID 136512739
[9-hydroxy-7-(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1H-indol-3-yl)methanone
CID 39378328
1H-indol-3-yl-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 50985596
3-[4-(1-thiophen-3-ylethyl)piperazine-1-carbonyl]-1H-quinolin-4-one
CID 136531723
3-[(3R)-3-propoxypiperidine-1-carbonyl]-1H-quinolin-4-one
CID 95588730
(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683414
3-[2-(hydroxymethyl)morpholine-4-carbonyl]-1H-quinolin-4-one
CID 81197737
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one?
The IUPAC name of 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one (CID 71975257) is 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one?
The canonical SMILES for 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one is CC1(C)CN(C(=O)c2c[nH]c3ccccc3c2=O)CCS1.
What is the InChIKey of 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one?
The InChIKey is XSPUXLPWEHSRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-16(2)10-18(7-8-21-16)15(20)12-9-17-13-6-4-3-5-11(13)14(12)19/h3-6,9H,7-8,10H2,1-2H3,(H,17,19).
What are the key properties of 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one?
3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one has a molecular weight of 302.40 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one is sourced from PubChem (CID 71975257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).