4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide

C24H19N5O2S — CID 59851987

About 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide

4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 59851987) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 59851987
• Molecular Formula: C24H19N5O2S
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.13
• IUPAC Name: 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
• SMILES: O=C1Cc2cnc(Nc3ccc(C(=O)NCc4cccs4)cc3)nc2-c2ccccc2N1
• InChI: InChI=1S/C24H19N5O2S/c30-21-12-16-13-26-24(29-22(16)19-5-1-2-6-20(19)28-21)27-17-9-7-15(8-10-17)23(31)25-14-18-4-3-11-32-18/h1-11,13H,12,14H2,(H,25,31)(H,28,30)(H,26,27,29)
• InChIKey: OOEMKFVHASHBHX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide (CID 59851987) is 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide is O=C1Cc2cnc(Nc3ccc(C(=O)NCc4cccs4)cc3)nc2-c2ccccc2N1.

What is the InChIKey of 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is OOEMKFVHASHBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c30-21-12-16-13-26-24(29-22(16)19-5-1-2-6-20(19)28-21)27-17-9-7-15(8-10-17)23(31)25-14-18-4-3-11-32-18/h1-11,13H,12,14H2,(H,25,31)(H,28,30)(H,26,27,29).

What are the key properties of 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide?

4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 441.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 59851987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).