1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone

C₁₂H₁₇NO₄S₂ — CID 121191363

About 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone (PubChem CID 121191363) has the molecular formula C₁₂H₁₇NO₄S₂ and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
• PubChem CID: 121191363
• Molecular Formula: C₁₂H₁₇NO₄S₂
• Molecular Weight: 303.41 g/mol
• Exact Mass: 303.06
• IUPAC Name: 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
• SMILES: COCC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
• InChI: InChI=1S/C12H17NO4S2/c1-17-9-12(14)13-5-4-11(10-3-2-7-18-10)19(15,16)8-6-13/h2-3,7,11H,4-6,8-9H2,1H3
• InChIKey: PXKCTUNCWBKNRO-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.41
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone?

The IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone (CID 121191363) is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone.

What is the SMILES notation for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone?

The canonical SMILES for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone is COCC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.

What is the InChIKey of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone?

The InChIKey is PXKCTUNCWBKNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-17-9-12(14)13-5-4-11(10-3-2-7-18-10)19(15,16)8-6-13/h2-3,7,11H,4-6,8-9H2,1H3.

What are the key properties of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone?

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone has a molecular weight of 303.41 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone is sourced from PubChem (CID 121191363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121191363 — identifiers, structure, computed properties (public domain)

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