2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C30H34N2O6S2 — CID 23402027

About 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 23402027) has the molecular formula C30H34N2O6S2 and a molecular weight of 582.74 g/mol. Its IUPAC name is 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

• Compound Name: 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• PubChem CID: 23402027
• Molecular Formula: C30H34N2O6S2
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.19
• IUPAC Name: 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• SMILES: Cc1ccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccc4)CCS3(=O)=O)s2)cc1
• InChI: InChI=1S/C30H34N2O6S2/c1-22-10-12-23(13-11-22)25-14-15-26(39-25)30(21-27(33)31-38-28-9-5-6-19-37-28)16-17-32(18-20-40(30,35)36)29(34)24-7-3-2-4-8-24/h2-4,7-8,10-15,28H,5-6,9,16-21H2,1H3,(H,31,33)/t28?,30-/m0/s1
• InChIKey: YUVNASJFOFKOLO-TXDWVUBVSA-N
• XLogP: 4.84
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The IUPAC name of 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 23402027) is 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

What is the SMILES notation for 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The canonical SMILES for 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is Cc1ccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccc4)CCS3(=O)=O)s2)cc1.

What is the InChIKey of 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The InChIKey is YUVNASJFOFKOLO-TXDWVUBVSA-N. The full InChI is InChI=1S/C30H34N2O6S2/c1-22-10-12-23(13-11-22)25-14-15-26(39-25)30(21-27(33)31-38-28-9-5-6-19-37-28)16-17-32(18-20-40(30,35)36)29(34)24-7-3-2-4-8-24/h2-4,7-8,10-15,28H,5-6,9,16-21H2,1H3,(H,31,33)/t28?,30-/m0/s1.

What are the key properties of 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 582.74 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 23402027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).