methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate

C17H24BNO5S — CID 170807809

About methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate

methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate (PubChem CID 170807809) has the molecular formula C17H24BNO5S and a molecular weight of 365.26 g/mol. Its IUPAC name is methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
• PubChem CID: 170807809
• Molecular Formula: C17H24BNO5S
• Molecular Weight: 365.26 g/mol
• Exact Mass: 365.15
• IUPAC Name: methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C17H24BNO5S/c1-11(20)19-10-13(18-23-16(2,3)17(4,5)24-18)9-12-7-8-25-14(12)15(21)22-6/h7-9H,10H2,1-6H3,(H,19,20)
• InChIKey: BCYAZLXFACEDMU-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.26
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate (CID 170807809) is methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate is COC(=O)c1sccc1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate?

The InChIKey is BCYAZLXFACEDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO5S/c1-11(20)19-10-13(18-23-16(2,3)17(4,5)24-18)9-12-7-8-25-14(12)15(21)22-6/h7-9H,10H2,1-6H3,(H,19,20).

What are the key properties of methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate?

methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate has a molecular weight of 365.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 170807809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).