3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one

C22H19ClN4OS — CID 118954139

IUPAC3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(SCc2ccccc2)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C22H19ClN4OS/c1-14(18-12-16-11-17(23)7-8-19(16)26-21(18)28)25-22-24-10-9-20(27-22)29-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,26,28)(H,24,25,27)/t14-/m0/s1
InChIKeyQXUPZFJZYSVEPB-AWEZNQCLSA-N
MW422.94 g/mol
LogP5.44
Rot. Bonds6

About 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one

3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one (PubChem CID 118954139) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one
PubChem CID118954139
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(SCc2ccccc2)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C22H19ClN4OS/c1-14(18-12-16-11-17(23)7-8-19(16)26-21(18)28)25-22-24-10-9-20(27-22)29-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,26,28)(H,24,25,27)/t14-/m0/s1
InChIKeyQXUPZFJZYSVEPB-AWEZNQCLSA-N
XLogP5.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one with MolForge

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Related Compounds

6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989
3-[1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 146221782
3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118953901
6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953919
6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 146221783
6-chloro-3-[1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953617
6-chloro-3-[(1S)-1-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953822
6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953733
2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 118953959
6-chloro-3-[1-[[4-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221954
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 146222002
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953998

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one?
The IUPAC name of 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one (CID 118954139) is 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one?
The canonical SMILES for 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one is C[C@H](Nc1nccc(SCc2ccccc2)n1)c1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one?
The InChIKey is QXUPZFJZYSVEPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c1-14(18-12-16-11-17(23)7-8-19(16)26-21(18)28)25-22-24-10-9-20(27-22)29-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,26,28)(H,24,25,27)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one?
3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one has a molecular weight of 422.94 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one is sourced from PubChem (CID 118954139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).