ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate

C29H35BrClN5O7SSi — CID 142359162

About ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate

ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate (PubChem CID 142359162) has the molecular formula C29H35BrClN5O7SSi and a molecular weight of 741.14 g/mol. Its IUPAC name is ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate
• PubChem CID: 142359162
• Molecular Formula: C29H35BrClN5O7SSi
• Molecular Weight: 741.14 g/mol
• Exact Mass: 739.09
• IUPAC Name: ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ncc(Cl)cc1Br)S(=O)(=O)N(CC[Si](C)(C)C)c1nnc(-c2ccco2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C29H35BrClN5O7SSi/c1-7-42-28(37)25(17-21-20(30)16-19(31)18-32-21)44(38,39)35(13-15-45(4,5)6)29-34-33-27(24-12-9-14-43-24)36(29)26-22(40-2)10-8-11-23(26)41-3/h8-12,14,16,18,25H,7,13,15,17H2,1-6H3/t25-/m0/s1
• InChIKey: CULAGJUHJIMMTI-VWLOTQADSA-N
• XLogP: 6.00
• TPSA: 138.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.14
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate?

The IUPAC name of ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate (CID 142359162) is ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate.

What is the SMILES notation for ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate?

The canonical SMILES for ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate is CCOC(=O)[C@H](Cc1ncc(Cl)cc1Br)S(=O)(=O)N(CC[Si](C)(C)C)c1nnc(-c2ccco2)n1-c1c(OC)cccc1OC.

What is the InChIKey of ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate?

The InChIKey is CULAGJUHJIMMTI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35BrClN5O7SSi/c1-7-42-28(37)25(17-21-20(30)16-19(31)18-32-21)44(38,39)35(13-15-45(4,5)6)29-34-33-27(24-12-9-14-43-24)36(29)26-22(40-2)10-8-11-23(26)41-3/h8-12,14,16,18,25H,7,13,15,17H2,1-6H3/t25-/m0/s1.

What are the key properties of ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate?

ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate has a molecular weight of 741.14 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate is sourced from PubChem (CID 142359162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).