2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide

C18H20N2O2S2 — CID 42569123

About 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide

2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 42569123) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
• PubChem CID: 42569123
• Molecular Formula: C18H20N2O2S2
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.10
• IUPAC Name: 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
• SMILES: O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCc1cccs1
• InChI: InChI=1S/C18H20N2O2S2/c21-17(19-10-9-14-5-3-11-23-14)12-24-16-8-7-13-4-1-2-6-15(13)20-18(16)22/h1-6,11,16H,7-10,12H2,(H,19,21)(H,20,22)/t16-/m0/s1
• InChIKey: NXVZJAYAVNWHNW-INIZCTEOSA-N
• XLogP: 3.09
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?

The IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (CID 42569123) is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.

What is the SMILES notation for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?

The canonical SMILES for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCc1cccs1.

What is the InChIKey of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?

The InChIKey is NXVZJAYAVNWHNW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c21-17(19-10-9-14-5-3-11-23-14)12-24-16-8-7-13-4-1-2-6-15(13)20-18(16)22/h1-6,11,16H,7-10,12H2,(H,19,21)(H,20,22)/t16-/m0/s1.

What are the key properties of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?

2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 360.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 42569123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).