(4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C28H27F2NO3S — CID 46227476

About (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 46227476) has the molecular formula C28H27F2NO3S and a molecular weight of 495.59 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
• PubChem CID: 46227476
• Molecular Formula: C28H27F2NO3S
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.17
• IUPAC Name: (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
• SMILES: CC(C)c1ccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C3CC3)nc3cc(F)c(F)cc23)cc1
• InChI: InChI=1S/C28H27F2NO3S/c1-15(2)16-5-8-20(9-6-16)35-28-21(10-7-19-11-18(32)12-26(33)34-19)27(17-3-4-17)31-25-14-24(30)23(29)13-22(25)28/h5-10,13-15,17-19,32H,3-4,11-12H2,1-2H3/b10-7+/t18-,19-/m1/s1
• InChIKey: ITMHPLSBGQUZLX-KWKDUPADSA-N
• XLogP: 6.74
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The IUPAC name of (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) is (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-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-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The canonical SMILES for (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-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)nc3cc(F)c(F)cc23)cc1.

What is the InChIKey of (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The InChIKey is ITMHPLSBGQUZLX-KWKDUPADSA-N. The full InChI is InChI=1S/C28H27F2NO3S/c1-15(2)16-5-8-20(9-6-16)35-28-21(10-7-19-11-18(32)12-26(33)34-19)27(17-3-4-17)31-25-14-24(30)23(29)13-22(25)28/h5-10,13-15,17-19,32H,3-4,11-12H2,1-2H3/b10-7+/t18-,19-/m1/s1.

What are the key properties of (4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

(4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 495.59 g/mol, XLogP of 6.74, 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-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 46227476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).