6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

C23H23N3O6S4 — CID 160985493

IUPAC6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4C=CC(C4)C3N(Cc3ccsc3)C1=O)N2
InChIInChI=1S/C23H23N3O6S4/c1-35(29,30)7-5-15-11-34-22-20(15)36(31,32)25-21(24-22)17-19(27)16-13-2-3-14(8-13)18(16)26(23(17)28)9-12-4-6-33-10-12/h2-4,6,10-11,13-14,16,18,27H,5,7-9H2,1H3,(H,24,25)
InChIKeyTTXMMZQYFPPAKU-UHFFFAOYSA-N
MW565.72 g/mol
LogP2.95
Rot. Bonds6

About 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (PubChem CID 160985493) has the molecular formula C23H23N3O6S4 and a molecular weight of 565.72 g/mol. Its IUPAC name is 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
PubChem CID160985493
Molecular FormulaC23H23N3O6S4
Molecular Weight565.72 g/mol
Exact Mass565.05
IUPAC Name6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4C=CC(C4)C3N(Cc3ccsc3)C1=O)N2
InChIInChI=1S/C23H23N3O6S4/c1-35(29,30)7-5-15-11-34-22-20(15)36(31,32)25-21(24-22)17-19(27)16-13-2-3-14(8-13)18(16)26(23(17)28)9-12-4-6-33-10-12/h2-4,6,10-11,13-14,16,18,27H,5,7-9H2,1H3,(H,24,25)
InChIKeyTTXMMZQYFPPAKU-UHFFFAOYSA-N
XLogP2.95
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The IUPAC name of 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (CID 160985493) is 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.
What is the SMILES notation for 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The canonical SMILES for 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4C=CC(C4)C3N(Cc3ccsc3)C1=O)N2.
What is the InChIKey of 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The InChIKey is TTXMMZQYFPPAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S4/c1-35(29,30)7-5-15-11-34-22-20(15)36(31,32)25-21(24-22)17-19(27)16-13-2-3-14(8-13)18(16)26(23(17)28)9-12-4-6-33-10-12/h2-4,6,10-11,13-14,16,18,27H,5,7-9H2,1H3,(H,24,25).
What are the key properties of 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one has a molecular weight of 565.72 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is sourced from PubChem (CID 160985493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).