O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate

C23H22N2O2S — CID 10572486

IUPACO-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C23H22N2O2S/c1-3-24(4-2)23(28)27-22-19-14-10-16-25(19)18-13-8-9-15-20(18)26-21(22)17-11-6-5-7-12-17/h5-16H,3-4H2,1-2H3
InChIKeyLBVSZQDASUWNMZ-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.34
Rot. Bonds4

About O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate

O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate (PubChem CID 10572486) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate
PubChem CID10572486
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC NameO-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C23H22N2O2S/c1-3-24(4-2)23(28)27-22-19-14-10-16-25(19)18-13-8-9-15-20(18)26-21(22)17-11-6-5-7-12-17/h5-16H,3-4H2,1-2H3
InChIKeyLBVSZQDASUWNMZ-UHFFFAOYSA-N
XLogP5.34
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate?
The IUPAC name of O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate (CID 10572486) is O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate.
What is the SMILES notation for O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate?
The canonical SMILES for O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate is CCN(CC)C(=S)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21.
What is the InChIKey of O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate?
The InChIKey is LBVSZQDASUWNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-3-24(4-2)23(28)27-22-19-14-10-16-25(19)18-13-8-9-15-20(18)26-21(22)17-11-6-5-7-12-17/h5-16H,3-4H2,1-2H3.
What are the key properties of O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate?
O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate has a molecular weight of 390.51 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamothioate is sourced from PubChem (CID 10572486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).