benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid

C31H34N4O8S3 — CID 135953297

IUPACbenzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)N(Cc4ccccc4)C(=O)O)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C31H34N4O8S3/c1-30(2,3)14-15-31(4)22-13-9-8-12-21(22)24(36)23(26(31)37)27-33-28-25(45(40,41)34-27)20(18-44-28)16-32-46(42,43)35(29(38)39)17-19-10-6-5-7-11-19/h5-13,18,32,36H,14-17H2,1-4H3,(H,33,34)(H,38,39)/t31-/m1/s1
InChIKeyPQXFFAUFBXMSHO-WJOKGBTCSA-N
MW686.83 g/mol
LogP5.41
Rot. Bonds9

About benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid

benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid (PubChem CID 135953297) has the molecular formula C31H34N4O8S3 and a molecular weight of 686.83 g/mol. Its IUPAC name is benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid
PubChem CID135953297
Molecular FormulaC31H34N4O8S3
Molecular Weight686.83 g/mol
Exact Mass686.15
IUPAC Namebenzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)N(Cc4ccccc4)C(=O)O)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C31H34N4O8S3/c1-30(2,3)14-15-31(4)22-13-9-8-12-21(22)24(36)23(26(31)37)27-33-28-25(45(40,41)34-27)20(18-44-28)16-32-46(42,43)35(29(38)39)17-19-10-6-5-7-11-19/h5-13,18,32,36H,14-17H2,1-4H3,(H,33,34)(H,38,39)/t31-/m1/s1
InChIKeyPQXFFAUFBXMSHO-WJOKGBTCSA-N
XLogP5.41
TPSA182.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid?
The IUPAC name of benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid (CID 135953297) is benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid.
What is the SMILES notation for benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid?
The canonical SMILES for benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid is CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)N(Cc4ccccc4)C(=O)O)csc3N2)=C(O)c2ccccc21.
What is the InChIKey of benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid?
The InChIKey is PQXFFAUFBXMSHO-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H34N4O8S3/c1-30(2,3)14-15-31(4)22-13-9-8-12-21(22)24(36)23(26(31)37)27-33-28-25(45(40,41)34-27)20(18-44-28)16-32-46(42,43)35(29(38)39)17-19-10-6-5-7-11-19/h5-13,18,32,36H,14-17H2,1-4H3,(H,33,34)(H,38,39)/t31-/m1/s1.
What are the key properties of benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid?
benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid has a molecular weight of 686.83 g/mol, XLogP of 5.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid is sourced from PubChem (CID 135953297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).