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

C40H38N2O6S3 — CID 101093914

IUPAC(3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol
SMILESO=S1(=O)N(Cc2cccc(-c3cccs3)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1
InChIInChI=1S/C40H38N2O6S3/c43-39-35(27-47-33-15-3-1-4-16-33)41(25-29-11-7-13-31(23-29)37-19-9-21-49-37)51(45,46)42(36(40(39)44)28-48-34-17-5-2-6-18-34)26-30-12-8-14-32(24-30)38-20-10-22-50-38/h1-24,35-36,39-40,43-44H,25-28H2/t35-,36-,39+,40+/m0/s1
InChIKeyBFCBBDDJOYSCOW-JEGXQRANSA-N
MW738.95 g/mol
LogP7.32
Rot. Bonds12

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

(3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol (PubChem CID 101093914) has the molecular formula C40H38N2O6S3 and a molecular weight of 738.95 g/mol. Its IUPAC name is (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol
PubChem CID101093914
Molecular FormulaC40H38N2O6S3
Molecular Weight738.95 g/mol
Exact Mass738.19
IUPAC Name(3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol
SMILESO=S1(=O)N(Cc2cccc(-c3cccs3)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1
InChIInChI=1S/C40H38N2O6S3/c43-39-35(27-47-33-15-3-1-4-16-33)41(25-29-11-7-13-31(23-29)37-19-9-21-49-37)51(45,46)42(36(40(39)44)28-48-34-17-5-2-6-18-34)26-30-12-8-14-32(24-30)38-20-10-22-50-38/h1-24,35-36,39-40,43-44H,25-28H2/t35-,36-,39+,40+/m0/s1
InChIKeyBFCBBDDJOYSCOW-JEGXQRANSA-N
XLogP7.32
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.95
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol?
The IUPAC name of (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol (CID 101093914) is (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol.
What is the SMILES notation for (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol?
The canonical SMILES for (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol is O=S1(=O)N(Cc2cccc(-c3cccs3)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1.
What is the InChIKey of (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol?
The InChIKey is BFCBBDDJOYSCOW-JEGXQRANSA-N. The full InChI is InChI=1S/C40H38N2O6S3/c43-39-35(27-47-33-15-3-1-4-16-33)41(25-29-11-7-13-31(23-29)37-19-9-21-49-37)51(45,46)42(36(40(39)44)28-48-34-17-5-2-6-18-34)26-30-12-8-14-32(24-30)38-20-10-22-50-38/h1-24,35-36,39-40,43-44H,25-28H2/t35-,36-,39+,40+/m0/s1.
What are the key properties of (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol?
(3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol has a molecular weight of 738.95 g/mol, XLogP of 7.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis[(3-thiophen-2-ylphenyl)methyl]-1,2,7-thiadiazepane-4,5-diol is sourced from PubChem (CID 101093914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).