3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one

C30H24F2N2O4S — CID 51002237

IUPAC3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one
SMILESO=C1C(c2cnc3ccccc3c2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C30H24F2N2O4S/c31-22-14-20(15-23(32)16-22)28-25-6-5-24(38-10-7-34-8-11-39(36,37)12-9-34)17-26(25)30(35)29(28)21-13-19-3-1-2-4-27(19)33-18-21/h1-6,13-18H,7-12H2
InChIKeyPLUVYSPZDNUHII-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.78
Rot. Bonds6

About 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one

3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one (PubChem CID 51002237) has the molecular formula C30H24F2N2O4S and a molecular weight of 546.60 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one
PubChem CID51002237
Molecular FormulaC30H24F2N2O4S
Molecular Weight546.60 g/mol
Exact Mass546.14
IUPAC Name3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one
SMILESO=C1C(c2cnc3ccccc3c2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C30H24F2N2O4S/c31-22-14-20(15-23(32)16-22)28-25-6-5-24(38-10-7-34-8-11-39(36,37)12-9-34)17-26(25)30(35)29(28)21-13-19-3-1-2-4-27(19)33-18-21/h1-6,13-18H,7-12H2
InChIKeyPLUVYSPZDNUHII-UHFFFAOYSA-N
XLogP4.78
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one (CID 51002237) is 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one is O=C1C(c2cnc3ccccc3c2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one?
The InChIKey is PLUVYSPZDNUHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N2O4S/c31-22-14-20(15-23(32)16-22)28-25-6-5-24(38-10-7-34-8-11-39(36,37)12-9-34)17-26(25)30(35)29(28)21-13-19-3-1-2-4-27(19)33-18-21/h1-6,13-18H,7-12H2.
What are the key properties of 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one?
3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one has a molecular weight of 546.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one is sourced from PubChem (CID 51002237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).