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

C20H22N2O3S — CID 29136708

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

N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (PubChem CID 29136708) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
• PubChem CID: 29136708
• Molecular Formula: C20H22N2O3S
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.14
• IUPAC Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
• SMILES: O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCc1ccc(O)cc1
• InChI: InChI=1S/C20H22N2O3S/c23-16-8-5-14(6-9-16)11-12-21-19(24)13-26-18-10-7-15-3-1-2-4-17(15)22-20(18)25/h1-6,8-9,18,23H,7,10-13H2,(H,21,24)(H,22,25)/t18-/m0/s1
• InChIKey: BPOBGGXYXQNCME-SFHVURJKSA-N
• XLogP: 2.74
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (CID 29136708) is N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCc1ccc(O)cc1.

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

The InChIKey is BPOBGGXYXQNCME-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-16-8-5-14(6-9-16)11-12-21-19(24)13-26-18-10-7-15-3-1-2-4-17(15)22-20(18)25/h1-6,8-9,18,23H,7,10-13H2,(H,21,24)(H,22,25)/t18-/m0/s1.

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

N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide has a molecular weight of 370.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 29136708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).