(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C28H29NO3S — CID 46227470

IUPAC(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1ccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C3CC3)nc3ccccc23)cc1
InChIInChI=1S/C28H29NO3S/c1-17(2)18-9-12-22(13-10-18)33-28-23-5-3-4-6-25(23)29-27(19-7-8-19)24(28)14-11-21-15-20(30)16-26(31)32-21/h3-6,9-14,17,19-21,30H,7-8,15-16H2,1-2H3/b14-11+/t20-,21-/m1/s1
InChIKeyFEPJADOMFNWTAH-OKYCLFFTSA-N
MW459.61 g/mol
LogP6.47
Rot. Bonds6

About (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 46227470) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID46227470
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1ccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C3CC3)nc3ccccc23)cc1
InChIInChI=1S/C28H29NO3S/c1-17(2)18-9-12-22(13-10-18)33-28-23-5-3-4-6-25(23)29-27(19-7-8-19)24(28)14-11-21-15-20(30)16-26(31)32-21/h3-6,9-14,17,19-21,30H,7-8,15-16H2,1-2H3/b14-11+/t20-,21-/m1/s1
InChIKeyFEPJADOMFNWTAH-OKYCLFFTSA-N
XLogP6.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 46227476
(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
(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 102098831
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 59768004
6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 102098833
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355
6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one
CID 159122786
2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 66556689
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71046539
(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 90942291
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-7-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[6-(dimethylamino)-4-(4-fluoro-3-propan-2-ylphenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 158899836

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 46227470) is (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1ccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C3CC3)nc3ccccc23)cc1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is FEPJADOMFNWTAH-OKYCLFFTSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-17(2)18-9-12-22(13-10-18)33-28-23-5-3-4-6-25(23)29-27(19-7-8-19)24(28)14-11-21-15-20(30)16-26(31)32-21/h3-6,9-14,17,19-21,30H,7-8,15-16H2,1-2H3/b14-11+/t20-,21-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 459.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 46227470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).