6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C25H23ClFNO3S — CID 102098833

IUPAC6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1ccc(Sc2c(/C=C/C3CC(O)CC(=O)O3)cnc3cc(Cl)c(F)cc23)cc1
InChIInChI=1S/C25H23ClFNO3S/c1-14(2)15-4-7-19(8-5-15)32-25-16(3-6-18-9-17(29)10-24(30)31-18)13-28-23-12-21(26)22(27)11-20(23)25/h3-8,11-14,17-18,29H,9-10H2,1-2H3/b6-3+
InChIKeyPYIOSNBMOACZFE-ZZXKWVIFSA-N
MW471.98 g/mol
LogP6.38
Rot. Bonds5

About 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 102098833) has the molecular formula C25H23ClFNO3S and a molecular weight of 471.98 g/mol. Its IUPAC name is 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID102098833
Molecular FormulaC25H23ClFNO3S
Molecular Weight471.98 g/mol
Exact Mass471.11
IUPAC Name6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1ccc(Sc2c(/C=C/C3CC(O)CC(=O)O3)cnc3cc(Cl)c(F)cc23)cc1
InChIInChI=1S/C25H23ClFNO3S/c1-14(2)15-4-7-19(8-5-15)32-25-16(3-6-18-9-17(29)10-24(30)31-18)13-28-23-12-21(26)22(27)11-20(23)25/h3-8,11-14,17-18,29H,9-10H2,1-2H3/b6-3+
InChIKeyPYIOSNBMOACZFE-ZZXKWVIFSA-N
XLogP6.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 46227470
(6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71812272
(4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one
CID 25007794
6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70414341
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57016109
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355
5-(4-fluorophenyl)-6-[(E)-2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-7-propan-2-yl-1H-1,8-naphthyridin-2-one
CID 67868609
(6S)-6-[(E)-2-[4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 142205899
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 70363237
6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 22404277
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71046539
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide
CID 76973127

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 102098833) is 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1ccc(Sc2c(/C=C/C3CC(O)CC(=O)O3)cnc3cc(Cl)c(F)cc23)cc1.
What is the InChIKey of 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is PYIOSNBMOACZFE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H23ClFNO3S/c1-14(2)15-4-7-19(8-5-15)32-25-16(3-6-18-9-17(29)10-24(30)31-18)13-28-23-12-21(26)22(27)11-20(23)25/h3-8,11-14,17-18,29H,9-10H2,1-2H3/b6-3+.
What are the key properties of 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 471.98 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 102098833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).