5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C36H39N3O6S2Si — CID 175190353

About 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 175190353) has the molecular formula C36H39N3O6S2Si and a molecular weight of 701.94 g/mol. Its IUPAC name is 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 175190353
• Molecular Formula: C36H39N3O6S2Si
• Molecular Weight: 701.94 g/mol
• Exact Mass: 701.20
• IUPAC Name: 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc3c(c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c2)CCCO3)c(OC)c1
• InChI: InChI=1S/C36H39N3O6S2Si/c1-36(2,3)48(29-13-8-6-9-14-29,30-15-10-7-11-16-30)45-34-23-28(22-33-31(34)17-12-20-44-33)47(40,41)39(35-37-25-38-46-35)24-26-18-19-27(42-4)21-32(26)43-5/h6-11,13-16,18-19,21-23,25H,12,17,20,24H2,1-5H3
• InChIKey: IEJUEWZGZBBBIP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 100.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.94
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 175190353) is 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc3c(c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c2)CCCO3)c(OC)c1.

What is the InChIKey of 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is IEJUEWZGZBBBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6S2Si/c1-36(2,3)48(29-13-8-6-9-14-29,30-15-10-7-11-16-30)45-34-23-28(22-33-31(34)17-12-20-44-33)47(40,41)39(35-37-25-38-46-35)24-26-18-19-27(42-4)21-32(26)43-5/h6-11,13-16,18-19,21-23,25H,12,17,20,24H2,1-5H3.

What are the key properties of 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 701.94 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[tert-butyl(diphenyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 175190353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).