2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate

C27H26N2O6S — CID 57337376

IUPAC2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC(c3ccccc3)(c3ccccc3)CN2S(=O)(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H26N2O6S/c1-34-25(30)24-23-17-27(21-13-7-3-8-14-21,22-15-9-4-10-16-22)19-28(23)36(32,33)29(24)26(31)35-18-20-11-5-2-6-12-20/h2-16,23-24H,17-19H2,1H3/t23-,24+/m0/s1
InChIKeyVQIHXMJBDIDWQM-BJKOFHAPSA-N
MW506.58 g/mol
LogP3.49
Rot. Bonds5

About 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate

2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate (PubChem CID 57337376) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate
PubChem CID57337376
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC(c3ccccc3)(c3ccccc3)CN2S(=O)(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H26N2O6S/c1-34-25(30)24-23-17-27(21-13-7-3-8-14-21,22-15-9-4-10-16-22)19-28(23)36(32,33)29(24)26(31)35-18-20-11-5-2-6-12-20/h2-16,23-24H,17-19H2,1H3/t23-,24+/m0/s1
InChIKeyVQIHXMJBDIDWQM-BJKOFHAPSA-N
XLogP3.49
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate (CID 57337376) is 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate is COC(=O)[C@H]1[C@@H]2CC(c3ccccc3)(c3ccccc3)CN2S(=O)(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate?
The InChIKey is VQIHXMJBDIDWQM-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-34-25(30)24-23-17-27(21-13-7-3-8-14-21,22-15-9-4-10-16-22)19-28(23)36(32,33)29(24)26(31)35-18-20-11-5-2-6-12-20/h2-16,23-24H,17-19H2,1H3/t23-,24+/m0/s1.
What are the key properties of 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate has a molecular weight of 506.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate is sourced from PubChem (CID 57337376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).