2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone

C23H24FNO2S — CID 59621246

IUPAC2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESCC[C@H]1C[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@@H]2CO1
InChIInChI=1S/C23H24FNO2S/c1-2-18-13-23(19-10-6-7-11-20(19)24)17(14-27-18)15-28-22(25-23)12-21(26)16-8-4-3-5-9-16/h3-11,17-18H,2,12-15H2,1H3/t17-,18-,23-/m0/s1
InChIKeyLSCLXFPADLFKBV-BSRJHKFKSA-N
MW397.52 g/mol
LogP5.25
Rot. Bonds5

About 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone

2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone (PubChem CID 59621246) has the molecular formula C23H24FNO2S and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
PubChem CID59621246
Molecular FormulaC23H24FNO2S
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESCC[C@H]1C[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@@H]2CO1
InChIInChI=1S/C23H24FNO2S/c1-2-18-13-23(19-10-6-7-11-20(19)24)17(14-27-18)15-28-22(25-23)12-21(26)16-8-4-3-5-9-16/h3-11,17-18H,2,12-15H2,1H3/t17-,18-,23-/m0/s1
InChIKeyLSCLXFPADLFKBV-BSRJHKFKSA-N
XLogP5.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone with MolForge

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Related Compounds

N-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]benzamide
CID 57827599
2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58405990
2-[(4aR,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58405997
2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406011
2-[(4aR,8aS)-8a-(5-bromo-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406049
2-[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406111
2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406115
2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-hydroxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406134
2-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621264
2-[(4aS,5R,7aS)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621313
2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone
CID 59621324
2-[(4aS,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621337

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone (CID 59621246) is 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone is CC[C@H]1C[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@@H]2CO1.
What is the InChIKey of 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone?
The InChIKey is LSCLXFPADLFKBV-BSRJHKFKSA-N. The full InChI is InChI=1S/C23H24FNO2S/c1-2-18-13-23(19-10-6-7-11-20(19)24)17(14-27-18)15-28-22(25-23)12-21(26)16-8-4-3-5-9-16/h3-11,17-18H,2,12-15H2,1H3/t17-,18-,23-/m0/s1.
What are the key properties of 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone?
2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone has a molecular weight of 397.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 59621246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).