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

C22H18ClFN2OS — CID 118956644

IUPAC6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one
SMILESCc1cscc1-c1cccc(NCCc2cc3cc(Cl)cc(F)c3[nH]c2=O)c1
InChIInChI=1S/C22H18ClFN2OS/c1-13-11-28-12-19(13)14-3-2-4-18(9-14)25-6-5-15-7-16-8-17(23)10-20(24)21(16)26-22(15)27/h2-4,7-12,25H,5-6H2,1H3,(H,26,27)
InChIKeyURDDYVOKYBCRRQ-UHFFFAOYSA-N
MW412.92 g/mol
LogP6.01
Rot. Bonds5

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

6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one (PubChem CID 118956644) has the molecular formula C22H18ClFN2OS and a molecular weight of 412.92 g/mol. Its IUPAC name is 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one
PubChem CID118956644
Molecular FormulaC22H18ClFN2OS
Molecular Weight412.92 g/mol
Exact Mass412.08
IUPAC Name6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one
SMILESCc1cscc1-c1cccc(NCCc2cc3cc(Cl)cc(F)c3[nH]c2=O)c1
InChIInChI=1S/C22H18ClFN2OS/c1-13-11-28-12-19(13)14-3-2-4-18(9-14)25-6-5-15-7-16-8-17(23)10-20(24)21(16)26-22(15)27/h2-4,7-12,25H,5-6H2,1H3,(H,26,27)
InChIKeyURDDYVOKYBCRRQ-UHFFFAOYSA-N
XLogP6.01
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one (CID 118956644) is 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one is Cc1cscc1-c1cccc(NCCc2cc3cc(Cl)cc(F)c3[nH]c2=O)c1.
What is the InChIKey of 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one?
The InChIKey is URDDYVOKYBCRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2OS/c1-13-11-28-12-19(13)14-3-2-4-18(9-14)25-6-5-15-7-16-8-17(23)10-20(24)21(16)26-22(15)27/h2-4,7-12,25H,5-6H2,1H3,(H,26,27).
What are the key properties of 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one?
6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one has a molecular weight of 412.92 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-3-[2-[3-(4-methylthiophen-3-yl)anilino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 118956644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).