methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate

C19H23N5O4SSi — CID 140751910

IUPACmethyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(S(=O)(=O)CC[Si](C)(C)C)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C19H23N5O4SSi/c1-28-19(25)14-7-5-13(6-8-14)15-9-10-20-18(16(15)17-21-23-24-22-17)29(26,27)11-12-30(2,3)4/h5-10H,11-12H2,1-4H3,(H,21,22,23,24)
InChIKeyVQZJLCKQJMJZDO-UHFFFAOYSA-N
MW445.58 g/mol
LogP2.83
Rot. Bonds7

About methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate

methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate (PubChem CID 140751910) has the molecular formula C19H23N5O4SSi and a molecular weight of 445.58 g/mol. Its IUPAC name is methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
PubChem CID140751910
Molecular FormulaC19H23N5O4SSi
Molecular Weight445.58 g/mol
Exact Mass445.12
IUPAC Namemethyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(S(=O)(=O)CC[Si](C)(C)C)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C19H23N5O4SSi/c1-28-19(25)14-7-5-13(6-8-14)15-9-10-20-18(16(15)17-21-23-24-22-17)29(26,27)11-12-30(2,3)4/h5-10H,11-12H2,1-4H3,(H,21,22,23,24)
InChIKeyVQZJLCKQJMJZDO-UHFFFAOYSA-N
XLogP2.83
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate with MolForge

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Related Compounds

Methyl 4-(2-sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzoate
CID 118257202
4-[2-sulfamoyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
CID 118257163
methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate
CID 122694144
4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
CID 122694156
Methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
CID 140751822
[4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]phenyl]methanol
CID 140751852
methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
CID 140751873
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzamide
CID 140751892
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid
CID 140751902

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate (CID 140751910) is methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccnc(S(=O)(=O)CC[Si](C)(C)C)c2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate?
The InChIKey is VQZJLCKQJMJZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4SSi/c1-28-19(25)14-7-5-13(6-8-14)15-9-10-20-18(16(15)17-21-23-24-22-17)29(26,27)11-12-30(2,3)4/h5-10H,11-12H2,1-4H3,(H,21,22,23,24).
What are the key properties of methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate?
methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate has a molecular weight of 445.58 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 140751910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).