N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C25H23N3O3S — CID 31139341

About N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 31139341) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
• PubChem CID: 31139341
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
• SMILES: O=C(CN1C(=O)CCOc2ccccc21)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12
• InChI: InChI=1S/C25H23N3O3S/c29-24(16-28-21-8-3-4-9-22(21)31-12-11-25(28)30)27-15-19(23-10-5-13-32-23)18-14-26-20-7-2-1-6-17(18)20/h1-10,13-14,19,26H,11-12,15-16H2,(H,27,29)/t19-/m1/s1
• InChIKey: VDRKNXARRRIKQK-LJQANCHMSA-N
• XLogP: 4.29
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 31139341) is N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is O=C(CN1C(=O)CCOc2ccccc21)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12.

What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The InChIKey is VDRKNXARRRIKQK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23N3O3S/c29-24(16-28-21-8-3-4-9-22(21)31-12-11-25(28)30)27-15-19(23-10-5-13-32-23)18-14-26-20-7-2-1-6-17(18)20/h1-10,13-14,19,26H,11-12,15-16H2,(H,27,29)/t19-/m1/s1.

What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 445.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 31139341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).