6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one

C21H24F2N2O4S — CID 143047516

IUPAC6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one
SMILESC[C@@H](CO)CCC1N=c2c(cc(Oc3ccc(F)cc3F)c(=O)n2C[C@H](C)O)=CS1
InChIInChI=1S/C21H24F2N2O4S/c1-12(10-26)3-6-19-24-20-14(11-30-19)7-18(21(28)25(20)9-13(2)27)29-17-5-4-15(22)8-16(17)23/h4-5,7-8,11-13,19,26-27H,3,6,9-10H2,1-2H3/t12-,13+,19?/m1/s1
InChIKeyYKBLMXXBNIGXBM-IFSDCGTNSA-N
MW438.50 g/mol
LogP2.14
Rot. Bonds8

About 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one

6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one (PubChem CID 143047516) has the molecular formula C21H24F2N2O4S and a molecular weight of 438.50 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one
PubChem CID143047516
Molecular FormulaC21H24F2N2O4S
Molecular Weight438.50 g/mol
Exact Mass438.14
IUPAC Name6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one
SMILESC[C@@H](CO)CCC1N=c2c(cc(Oc3ccc(F)cc3F)c(=O)n2C[C@H](C)O)=CS1
InChIInChI=1S/C21H24F2N2O4S/c1-12(10-26)3-6-19-24-20-14(11-30-19)7-18(21(28)25(20)9-13(2)27)29-17-5-4-15(22)8-16(17)23/h4-5,7-8,11-13,19,26-27H,3,6,9-10H2,1-2H3/t12-,13+,19?/m1/s1
InChIKeyYKBLMXXBNIGXBM-IFSDCGTNSA-N
XLogP2.14
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 59681427
6-(2,4-difluorophenoxy)-2-[[(2S)-1,4-dihydroxybutan-2-yl]amino]-8-[(2S)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 11281996
2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 11384150
6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 59380359
6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 52937241
7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one
CID 8537404
(2,4-difluorophenyl) propanoate
CID 18525986
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028
2-amino-3-[2-(2,4-difluorophenoxy)-5-fluorophenyl]propan-1-ol
CID 170893583
6-(2,4-difluorophenoxy)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 59681430
6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 52937751
2,4-difluoro-1-(2-propan-2-ylphenoxy)benzene
CID 54486908

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one?
The IUPAC name of 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one (CID 143047516) is 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one?
The canonical SMILES for 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one is C[C@@H](CO)CCC1N=c2c(cc(Oc3ccc(F)cc3F)c(=O)n2C[C@H](C)O)=CS1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one?
The InChIKey is YKBLMXXBNIGXBM-IFSDCGTNSA-N. The full InChI is InChI=1S/C21H24F2N2O4S/c1-12(10-26)3-6-19-24-20-14(11-30-19)7-18(21(28)25(20)9-13(2)27)29-17-5-4-15(22)8-16(17)23/h4-5,7-8,11-13,19,26-27H,3,6,9-10H2,1-2H3/t12-,13+,19?/m1/s1.
What are the key properties of 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one?
6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one has a molecular weight of 438.50 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-2-[(3R)-4-hydroxy-3-methylbutyl]-8-[(2S)-2-hydroxypropyl]-2H-pyrido[2,3-d][1,3]thiazin-7-one is sourced from PubChem (CID 143047516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).