(3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol

C36H36N2O6S2 — CID 5327381

IUPAC(3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol
SMILESO=S1(=O)N(Cc2cccc(-c3cccs3)c2)C(COc2ccccc2)C(O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H36N2O6S2/c39-35-32(25-43-30-16-6-2-7-17-30)37(23-27-12-4-1-5-13-27)46(41,42)38(33(36(35)40)26-44-31-18-8-3-9-19-31)24-28-14-10-15-29(22-28)34-20-11-21-45-34/h1-22,32-33,35-36,39-40H,23-26H2/t32-,33?,35+,36?/m0/s1
InChIKeyBZHUTTKEDGUJII-JXLBTLCCSA-N
MW656.83 g/mol
LogP5.59
Rot. Bonds11

About (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol

(3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol (PubChem CID 5327381) has the molecular formula C36H36N2O6S2 and a molecular weight of 656.83 g/mol. Its IUPAC name is (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol.

Molecular Properties

Compound Name(3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol
PubChem CID5327381
Molecular FormulaC36H36N2O6S2
Molecular Weight656.83 g/mol
Exact Mass656.20
IUPAC Name(3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol
SMILESO=S1(=O)N(Cc2cccc(-c3cccs3)c2)C(COc2ccccc2)C(O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H36N2O6S2/c39-35-32(25-43-30-16-6-2-7-17-30)37(23-27-12-4-1-5-13-27)46(41,42)38(33(36(35)40)26-44-31-18-8-3-9-19-31)24-28-14-10-15-29(22-28)34-20-11-21-45-34/h1-22,32-33,35-36,39-40H,23-26H2/t32-,33?,35+,36?/m0/s1
InChIKeyBZHUTTKEDGUJII-JXLBTLCCSA-N
XLogP5.59
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol?
The IUPAC name of (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol (CID 5327381) is (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol.
What is the SMILES notation for (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol?
The canonical SMILES for (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol is O=S1(=O)N(Cc2cccc(-c3cccs3)c2)C(COc2ccccc2)C(O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol?
The InChIKey is BZHUTTKEDGUJII-JXLBTLCCSA-N. The full InChI is InChI=1S/C36H36N2O6S2/c39-35-32(25-43-30-16-6-2-7-17-30)37(23-27-12-4-1-5-13-27)46(41,42)38(33(36(35)40)26-44-31-18-8-3-9-19-31)24-28-14-10-15-29(22-28)34-20-11-21-45-34/h1-22,32-33,35-36,39-40H,23-26H2/t32-,33?,35+,36?/m0/s1.
What are the key properties of (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol?
(3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol has a molecular weight of 656.83 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-benzyl-1,1-dioxo-3,6-bis(phenoxymethyl)-7-[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol is sourced from PubChem (CID 5327381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).