tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

C25H25N3O4S — CID 11385722

IUPACtert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H25N3O4S/c1-5-25(21-7-6-12-33-21)18-13-16(8-10-19(18)27-22(29)15-31-25)20-11-9-17(14-26)28(20)23(30)32-24(2,3)4/h6-13H,5,15H2,1-4H3,(H,27,29)
InChIKeyOFAXUXZASWFISD-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.49
Rot. Bonds3

About tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (PubChem CID 11385722) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
PubChem CID11385722
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Nametert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H25N3O4S/c1-5-25(21-7-6-12-33-21)18-13-16(8-10-19(18)27-22(29)15-31-25)20-11-9-17(14-26)28(20)23(30)32-24(2,3)4/h6-13H,5,15H2,1-4H3,(H,27,29)
InChIKeyOFAXUXZASWFISD-UHFFFAOYSA-N
XLogP5.49
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (CID 11385722) is tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The InChIKey is OFAXUXZASWFISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-5-25(21-7-6-12-33-21)18-13-16(8-10-19(18)27-22(29)15-31-25)20-11-9-17(14-26)28(20)23(30)32-24(2,3)4/h6-13H,5,15H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 11385722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).