3-benzyl-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

C25H27N3O6S3 — CID 161414563

IUPAC3-benzyl-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
SMILESCS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4CCC(C4)C3N(Cc3ccccc3)C1=O)N2
InChIInChI=1S/C25H27N3O6S3/c1-36(31,32)10-9-17-13-35-24-22(17)37(33,34)27-23(26-24)19-21(29)18-15-7-8-16(11-15)20(18)28(25(19)30)12-14-5-3-2-4-6-14/h2-6,13,15-16,18,20,29H,7-12H2,1H3,(H,26,27)
InChIKeyVVXGXUMUWDTACR-UHFFFAOYSA-N
MW561.71 g/mol
LogP3.12
Rot. Bonds6

About 3-benzyl-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-benzyl-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 161414563) has the molecular formula C25H27N3O6S3 and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-benzyl-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-benzyl-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 CID161414563
Molecular FormulaC25H27N3O6S3
Molecular Weight561.71 g/mol
Exact Mass561.11
IUPAC Name3-benzyl-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
SMILESCS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4CCC(C4)C3N(Cc3ccccc3)C1=O)N2
InChIInChI=1S/C25H27N3O6S3/c1-36(31,32)10-9-17-13-35-24-22(17)37(33,34)27-23(26-24)19-21(29)18-15-7-8-16(11-15)20(18)28(25(19)30)12-14-5-3-2-4-6-14/h2-6,13,15-16,18,20,29H,7-12H2,1H3,(H,26,27)
InChIKeyVVXGXUMUWDTACR-UHFFFAOYSA-N
XLogP3.12
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-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-benzyl-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 161414563) is 3-benzyl-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-benzyl-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-benzyl-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 CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4CCC(C4)C3N(Cc3ccccc3)C1=O)N2.
What is the InChIKey of 3-benzyl-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 VVXGXUMUWDTACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S3/c1-36(31,32)10-9-17-13-35-24-22(17)37(33,34)27-23(26-24)19-21(29)18-15-7-8-16(11-15)20(18)28(25(19)30)12-14-5-3-2-4-6-14/h2-6,13,15-16,18,20,29H,7-12H2,1H3,(H,26,27).
What are the key properties of 3-benzyl-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-benzyl-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 561.71 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-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 161414563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).