5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C18H18N2OSSi — CID 21065237

IUPAC5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)C(c1cccs1)=NCC(=O)N2
InChIInChI=1S/C18H18N2OSSi/c1-23(2,3)10-8-13-6-7-15-14(11-13)18(16-5-4-9-22-16)19-12-17(21)20-15/h4-7,9,11H,12H2,1-3H3,(H,20,21)
InChIKeyQAPZICLZATZHDO-UHFFFAOYSA-N
MW338.51 g/mol
LogP3.77
Rot. Bonds1

About 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one

5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 21065237) has the molecular formula C18H18N2OSSi and a molecular weight of 338.51 g/mol. Its IUPAC name is 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID21065237
Molecular FormulaC18H18N2OSSi
Molecular Weight338.51 g/mol
Exact Mass338.09
IUPAC Name5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)C(c1cccs1)=NCC(=O)N2
InChIInChI=1S/C18H18N2OSSi/c1-23(2,3)10-8-13-6-7-15-14(11-13)18(16-5-4-9-22-16)19-12-17(21)20-15/h4-7,9,11H,12H2,1-3H3,(H,20,21)
InChIKeyQAPZICLZATZHDO-UHFFFAOYSA-N
XLogP3.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 21065237) is 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one is C[Si](C)(C)C#Cc1ccc2c(c1)C(c1cccs1)=NCC(=O)N2.
What is the InChIKey of 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is QAPZICLZATZHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OSSi/c1-23(2,3)10-8-13-6-7-15-14(11-13)18(16-5-4-9-22-16)19-12-17(21)20-15/h4-7,9,11H,12H2,1-3H3,(H,20,21).
What are the key properties of 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 338.51 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-7-(2-trimethylsilylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 21065237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).