2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

C20H27N3O4S — CID 129102233

About 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (PubChem CID 129102233) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
• PubChem CID: 129102233
• Molecular Formula: C20H27N3O4S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.17
• IUPAC Name: 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
• SMILES: CS(C)(C)CCOC(=O)C1C(C=O)CCC1Cn1nnc2ccccc2c1=O
• InChI: InChI=1S/C20H27N3O4S/c1-28(2,3)11-10-27-20(26)18-14(8-9-15(18)13-24)12-23-19(25)16-6-4-5-7-17(16)21-22-23/h4-7,13-15,18H,8-12H2,1-3H3
• InChIKey: YVMSNJTYSYCMSQ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 91.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (CID 129102233) is 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is CS(C)(C)CCOC(=O)C1C(C=O)CCC1Cn1nnc2ccccc2c1=O.

What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

The InChIKey is YVMSNJTYSYCMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-28(2,3)11-10-27-20(26)18-14(8-9-15(18)13-24)12-23-19(25)16-6-4-5-7-17(16)21-22-23/h4-7,13-15,18H,8-12H2,1-3H3.

What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 129102233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).