3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one

C26H28FN3O7S3 — CID 161433289

IUPAC3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
SMILESCOc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CCS(C)(=O)=O)csc4N3)=C(O)C3C4CCC(C4)C32)ccc1F
InChIInChI=1S/C26H28FN3O7S3/c1-37-18-9-13(3-6-17(18)27)11-30-21-15-5-4-14(10-15)19(21)22(31)20(26(30)32)24-28-25-23(40(35,36)29-24)16(12-38-25)7-8-39(2,33)34/h3,6,9,12,14-15,19,21,31H,4-5,7-8,10-11H2,1-2H3,(H,28,29)
InChIKeyVYHPOTYNJSILOL-UHFFFAOYSA-N
MW609.72 g/mol
LogP3.26
Rot. Bonds7

About 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one

3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one (PubChem CID 161433289) has the molecular formula C26H28FN3O7S3 and a molecular weight of 609.72 g/mol. Its IUPAC name is 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one.

Molecular Properties

Compound Name3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
PubChem CID161433289
Molecular FormulaC26H28FN3O7S3
Molecular Weight609.72 g/mol
Exact Mass609.11
IUPAC Name3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
SMILESCOc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CCS(C)(=O)=O)csc4N3)=C(O)C3C4CCC(C4)C32)ccc1F
InChIInChI=1S/C26H28FN3O7S3/c1-37-18-9-13(3-6-17(18)27)11-30-21-15-5-4-14(10-15)19(21)22(31)20(26(30)32)24-28-25-23(40(35,36)29-24)16(12-38-25)7-8-39(2,33)34/h3,6,9,12,14-15,19,21,31H,4-5,7-8,10-11H2,1-2H3,(H,28,29)
InChIKeyVYHPOTYNJSILOL-UHFFFAOYSA-N
XLogP3.26
TPSA142.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one with MolForge

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Related Compounds

N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976542
N-[3-[(1R,2S,7R,8S)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976569
N-[3-[(1R,8S)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 136195430
N-[[3-[(1R,2S,7R,8S)-3-[(4-fluoro-3-methoxyphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91001352
N-[[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91308955
N-[[3-[3-[(4-fluoro-3-methoxyphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91501916
N-[[3-[(1R,8S)-3-[(4-fluoro-3-methoxyphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91557718
N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135914989
cyclopropanesulfonic acid {3-[(1R,2S,7R,8S)-3-(4-fluoro-benzyl)-6-hydroxy-4-oxo-3-aza-tricyclo [6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-1,4-dihydro-1lambda6-thieno[2,3-e][1,2,4]thiadiazin-7-ylmethyl}-amide
CID 135936725
N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]acetamide
CID 135936726
N-[[3-[(2S,7R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936727
N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936732

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one?
The IUPAC name of 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one (CID 161433289) is 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one.
What is the SMILES notation for 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one?
The canonical SMILES for 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one is COc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CCS(C)(=O)=O)csc4N3)=C(O)C3C4CCC(C4)C32)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one?
The InChIKey is VYHPOTYNJSILOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O7S3/c1-37-18-9-13(3-6-17(18)27)11-30-21-15-5-4-14(10-15)19(21)22(31)20(26(30)32)24-28-25-23(40(35,36)29-24)16(12-38-25)7-8-39(2,33)34/h3,6,9,12,14-15,19,21,31H,4-5,7-8,10-11H2,1-2H3,(H,28,29).
What are the key properties of 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one?
3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one has a molecular weight of 609.72 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one is sourced from PubChem (CID 161433289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).