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

C22H22N4O6S4 — CID 135936745

IUPACN-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4C=CC(C4)C3N(Cc3ccsc3)C1=O)N2
InChIInChI=1S/C22H22N4O6S4/c1-35(29,30)23-7-14-10-34-21-19(14)36(31,32)25-20(24-21)16-18(27)15-12-2-3-13(6-12)17(15)26(22(16)28)8-11-4-5-33-9-11/h2-5,9-10,12-13,15,17,23,27H,6-8H2,1H3,(H,24,25)
InChIKeyAGUFIHJAJQXMGW-UHFFFAOYSA-N
MW566.71 g/mol
LogP2.42
Rot. Bonds6

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

N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 135936745) has the molecular formula C22H22N4O6S4 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
PubChem CID135936745
Molecular FormulaC22H22N4O6S4
Molecular Weight566.71 g/mol
Exact Mass566.04
IUPAC NameN-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4C=CC(C4)C3N(Cc3ccsc3)C1=O)N2
InChIInChI=1S/C22H22N4O6S4/c1-35(29,30)23-7-14-10-34-21-19(14)36(31,32)25-20(24-21)16-18(27)15-12-2-3-13(6-12)17(15)26(22(16)28)8-11-4-5-33-9-11/h2-5,9-10,12-13,15,17,23,27H,6-8H2,1H3,(H,24,25)
InChIKeyAGUFIHJAJQXMGW-UHFFFAOYSA-N
XLogP2.42
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 135936745) is N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4C=CC(C4)C3N(Cc3ccsc3)C1=O)N2.
What is the InChIKey of N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The InChIKey is AGUFIHJAJQXMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S4/c1-35(29,30)23-7-14-10-34-21-19(14)36(31,32)25-20(24-21)16-18(27)15-12-2-3-13(6-12)17(15)26(22(16)28)8-11-4-5-33-9-11/h2-5,9-10,12-13,15,17,23,27H,6-8H2,1H3,(H,24,25).
What are the key properties of N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 566.71 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 135936745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).