tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate

C25H27ClO6S — CID 58522046

About tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate

tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate (PubChem CID 58522046) has the molecular formula C25H27ClO6S and a molecular weight of 491.01 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate
• PubChem CID: 58522046
• Molecular Formula: C25H27ClO6S
• Molecular Weight: 491.01 g/mol
• Exact Mass: 490.12
• IUPAC Name: tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate
• SMILES: COC1c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)OC(C)(C)C)cc2S(=O)(=O)C1(C)C
• InChI: InChI=1S/C25H27ClO6S/c1-24(2,3)32-22(27)15-31-20-12-10-18(26)14-17(20)9-7-16-8-11-19-21(13-16)33(28,29)25(4,5)23(19)30-6/h8,10-14,23H,15H2,1-6H3
• InChIKey: SYMOJMGXTCCATR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.01
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate (CID 58522046) is tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate is COC1c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)OC(C)(C)C)cc2S(=O)(=O)C1(C)C.

What is the InChIKey of tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate?

The InChIKey is SYMOJMGXTCCATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO6S/c1-24(2,3)32-22(27)15-31-20-12-10-18(26)14-17(20)9-7-16-8-11-19-21(13-16)33(28,29)25(4,5)23(19)30-6/h8,10-14,23H,15H2,1-6H3.

What are the key properties of tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate?

tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate has a molecular weight of 491.01 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate is sourced from PubChem (CID 58522046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).