benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate

C31H34N4O8S3 — CID 91145308

IUPACbenzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)NC(=O)OCc4ccccc4)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(39,40)34-27)20(18-44-28)16-32-46(41,42)35-29(38)43-17-19-10-6-5-7-11-19/h5-13,18,23,32H,14-17H2,1-4H3,(H,33,34)(H,35,38)/t23?,31-/m1/s1
InChIKeyFXQGUKANWFBEQP-ORLYWQOISA-N
MW686.83 g/mol
LogP4.69
Rot. Bonds9

About benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate

benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate (PubChem CID 91145308) has the molecular formula C31H34N4O8S3 and a molecular weight of 686.83 g/mol. Its IUPAC name is benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate
PubChem CID91145308
Molecular FormulaC31H34N4O8S3
Molecular Weight686.83 g/mol
Exact Mass686.15
IUPAC Namebenzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)NC(=O)OCc4ccccc4)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(39,40)34-27)20(18-44-28)16-32-46(41,42)35-29(38)43-17-19-10-6-5-7-11-19/h5-13,18,23,32H,14-17H2,1-4H3,(H,33,34)(H,35,38)/t23?,31-/m1/s1
InChIKeyFXQGUKANWFBEQP-ORLYWQOISA-N
XLogP4.69
TPSA177.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.83
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate?
The IUPAC name of benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate (CID 91145308) is benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate.
What is the SMILES notation for benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate?
The canonical SMILES for benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate is CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)NC(=O)OCc4ccccc4)csc3N2)C(=O)c2ccccc21.
What is the InChIKey of benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate?
The InChIKey is FXQGUKANWFBEQP-ORLYWQOISA-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(39,40)34-27)20(18-44-28)16-32-46(41,42)35-29(38)43-17-19-10-6-5-7-11-19/h5-13,18,23,32H,14-17H2,1-4H3,(H,33,34)(H,35,38)/t23?,31-/m1/s1.
What are the key properties of benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate?
benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate has a molecular weight of 686.83 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate is sourced from PubChem (CID 91145308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).