(3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one

C24H22FNOS — CID 134854407

IUPAC(3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one
SMILESCCN1C(=O)[C@@H](Sc2ccc(C)cc2)[C@@H](c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C24H22FNOS/c1-3-26-21-14-11-18(25)15-20(21)22(17-7-5-4-6-8-17)23(24(26)27)28-19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3/t22-,23-/m0/s1
InChIKeyJXHPOWHUFFZDQA-GOTSBHOMSA-N
MW391.51 g/mol
LogP5.79
Rot. Bonds4

About (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one

(3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one (PubChem CID 134854407) has the molecular formula C24H22FNOS and a molecular weight of 391.51 g/mol. Its IUPAC name is (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one
PubChem CID134854407
Molecular FormulaC24H22FNOS
Molecular Weight391.51 g/mol
Exact Mass391.14
IUPAC Name(3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one
SMILESCCN1C(=O)[C@@H](Sc2ccc(C)cc2)[C@@H](c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C24H22FNOS/c1-3-26-21-14-11-18(25)15-20(21)22(17-7-5-4-6-8-17)23(24(26)27)28-19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3/t22-,23-/m0/s1
InChIKeyJXHPOWHUFFZDQA-GOTSBHOMSA-N
XLogP5.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one?
The IUPAC name of (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one (CID 134854407) is (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one is CCN1C(=O)[C@@H](Sc2ccc(C)cc2)[C@@H](c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one?
The InChIKey is JXHPOWHUFFZDQA-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H22FNOS/c1-3-26-21-14-11-18(25)15-20(21)22(17-7-5-4-6-8-17)23(24(26)27)28-19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one?
(3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one has a molecular weight of 391.51 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-ethyl-6-fluoro-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 134854407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).