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

C19H19ClN4O3S — CID 118953613

IUPAC6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(C2CCCS2(=O)=O)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C19H19ClN4O3S/c1-11(14-10-12-9-13(20)4-5-15(12)23-18(14)25)22-19-21-7-6-16(24-19)17-3-2-8-28(17,26)27/h4-7,9-11,17H,2-3,8H2,1H3,(H,23,25)(H,21,22,24)/t11-,17?/m0/s1
InChIKeyBUOAAKSJXUNMBB-PIJUOJQZSA-N
MW418.91 g/mol
LogP3.39
Rot. Bonds4

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

6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 118953613) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID118953613
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(C2CCCS2(=O)=O)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C19H19ClN4O3S/c1-11(14-10-12-9-13(20)4-5-15(12)23-18(14)25)22-19-21-7-6-16(24-19)17-3-2-8-28(17,26)27/h4-7,9-11,17H,2-3,8H2,1H3,(H,23,25)(H,21,22,24)/t11-,17?/m0/s1
InChIKeyBUOAAKSJXUNMBB-PIJUOJQZSA-N
XLogP3.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-chloro-3-[1-[[4-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221954
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989
2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 118953959
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953697
6-chloro-3-[1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222010
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953998
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-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane
CID 159425412
6-chloro-3-[1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953617
(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146221941
3-[1-[(4-bromo-2-pyridinyl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118956163

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 118953613) is 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is C[C@H](Nc1nccc(C2CCCS2(=O)=O)n1)c1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is BUOAAKSJXUNMBB-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-11(14-10-12-9-13(20)4-5-15(12)23-18(14)25)22-19-21-7-6-16(24-19)17-3-2-8-28(17,26)27/h4-7,9-11,17H,2-3,8H2,1H3,(H,23,25)(H,21,22,24)/t11-,17?/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 418.91 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 118953613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).