6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one

C21H17ClFN3OS — CID 135378540

IUPAC6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1cscc1-c1ccnc(NC(C)c2cc3cc(Cl)cc(F)c3[nH]c2=O)c1
InChIInChI=1S/C21H17ClFN3OS/c1-11-9-28-10-17(11)13-3-4-24-19(7-13)25-12(2)16-6-14-5-15(22)8-18(23)20(14)26-21(16)27/h3-10,12H,1-2H3,(H,24,25)(H,26,27)
InChIKeyOXCBMJSGBQGSEA-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.93
Rot. Bonds4

About 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one

6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 135378540) has the molecular formula C21H17ClFN3OS and a molecular weight of 413.91 g/mol. Its IUPAC name is 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
PubChem CID135378540
Molecular FormulaC21H17ClFN3OS
Molecular Weight413.91 g/mol
Exact Mass413.08
IUPAC Name6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1cscc1-c1ccnc(NC(C)c2cc3cc(Cl)cc(F)c3[nH]c2=O)c1
InChIInChI=1S/C21H17ClFN3OS/c1-11-9-28-10-17(11)13-3-4-24-19(7-13)25-12(2)16-6-14-5-15(22)8-18(23)20(14)26-21(16)27/h3-10,12H,1-2H3,(H,24,25)(H,26,27)
InChIKeyOXCBMJSGBQGSEA-UHFFFAOYSA-N
XLogP5.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one
CID 134364005
6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one
CID 118956109
6-chloro-8-fluoro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
CID 118956175
[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]carbamic acid
CID 135378497
N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]acetamide
CID 118956139
6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile
CID 118955978
6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one
CID 118956644
N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118954124
3-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-1,3-oxazolidin-2-one
CID 118956123
3-[1-[(4-bromo-2-pyridinyl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118956163
6-chloro-3-[1-[[4-[2-(2-methylpropyl)pyrazol-3-yl]-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
CID 134364006
6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 118955631

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one (CID 135378540) is 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one is Cc1cscc1-c1ccnc(NC(C)c2cc3cc(Cl)cc(F)c3[nH]c2=O)c1.
What is the InChIKey of 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is OXCBMJSGBQGSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS/c1-11-9-28-10-17(11)13-3-4-24-19(7-13)25-12(2)16-6-14-5-15(22)8-18(23)20(14)26-21(16)27/h3-10,12H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 413.91 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 135378540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).