N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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

C21H22N4O7S4 — CID 135936742

IUPACN-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4CCC(O4)C3N(Cc3ccsc3)C1=O)N2
InChIInChI=1S/C21H22N4O7S4/c1-35(28,29)22-6-11-9-34-20-18(11)36(30,31)24-19(23-20)15-17(26)14-12-2-3-13(32-12)16(14)25(21(15)27)7-10-4-5-33-8-10/h4-5,8-9,12-14,16,22,26H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyQHEWYSNIKLZTSS-UHFFFAOYSA-N
MW570.70 g/mol
LogP1.77
Rot. Bonds6

About N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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

N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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 (PubChem CID 135936742) has the molecular formula C21H22N4O7S4 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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.

Molecular Properties

Compound NameN-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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
PubChem CID135936742
Molecular FormulaC21H22N4O7S4
Molecular Weight570.70 g/mol
Exact Mass570.04
IUPAC NameN-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4CCC(O4)C3N(Cc3ccsc3)C1=O)N2
InChIInChI=1S/C21H22N4O7S4/c1-35(28,29)22-6-11-9-34-20-18(11)36(30,31)24-19(23-20)15-17(26)14-12-2-3-13(32-12)16(14)25(21(15)27)7-10-4-5-33-8-10/h4-5,8-9,12-14,16,22,26H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyQHEWYSNIKLZTSS-UHFFFAOYSA-N
XLogP1.77
TPSA154.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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 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)-11-oxa-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?
The IUPAC name of N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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 135936742) is N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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.
What is the SMILES notation for N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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?
The canonical SMILES for N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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 is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4CCC(O4)C3N(Cc3ccsc3)C1=O)N2.
What is the InChIKey of N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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?
The InChIKey is QHEWYSNIKLZTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7S4/c1-35(28,29)22-6-11-9-34-20-18(11)36(30,31)24-19(23-20)15-17(26)14-12-2-3-13(32-12)16(14)25(21(15)27)7-10-4-5-33-8-10/h4-5,8-9,12-14,16,22,26H,2-3,6-7H2,1H3,(H,23,24).
What are the key properties of N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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?
N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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 has a molecular weight of 570.70 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-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 is sourced from PubChem (CID 135936742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).