2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane

C20H19ClN4SSi — CID 14851899

IUPAC2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane
SMILESCc1nnc2n1-c1sc(C#C[Si](C)(C)C)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H19ClN4SSi/c1-13-23-24-18-12-22-19(15-7-5-6-8-17(15)21)16-11-14(9-10-27(2,3)4)26-20(16)25(13)18/h5-8,11H,12H2,1-4H3
InChIKeyULVQLWDSHNVJNE-UHFFFAOYSA-N
MW411.01 g/mol
LogP4.87
Rot. Bonds1

About 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane

2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane (PubChem CID 14851899) has the molecular formula C20H19ClN4SSi and a molecular weight of 411.01 g/mol. Its IUPAC name is 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane
PubChem CID14851899
Molecular FormulaC20H19ClN4SSi
Molecular Weight411.01 g/mol
Exact Mass410.08
IUPAC Name2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane
SMILESCc1nnc2n1-c1sc(C#C[Si](C)(C)C)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H19ClN4SSi/c1-13-23-24-18-12-22-19(15-7-5-6-8-17(15)21)16-11-14(9-10-27(2,3)4)26-20(16)25(13)18/h5-8,11H,12H2,1-4H3
InChIKeyULVQLWDSHNVJNE-UHFFFAOYSA-N
XLogP4.87
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.01
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane (CID 14851899) is 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane is Cc1nnc2n1-c1sc(C#C[Si](C)(C)C)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane?
The InChIKey is ULVQLWDSHNVJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4SSi/c1-13-23-24-18-12-22-19(15-7-5-6-8-17(15)21)16-11-14(9-10-27(2,3)4)26-20(16)25(13)18/h5-8,11H,12H2,1-4H3.
What are the key properties of 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane?
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane has a molecular weight of 411.01 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 14851899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).