N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide

C₁₉H₃₁B₂NO₅S — CID 134128547

About N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide

N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide (PubChem CID 134128547) has the molecular formula C₁₉H₃₁B₂NO₅S and a molecular weight of 407.15 g/mol. Its IUPAC name is N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide
• PubChem CID: 134128547
• Molecular Formula: C₁₉H₃₁B₂NO₅S
• Molecular Weight: 407.15 g/mol
• Exact Mass: 407.21
• IUPAC Name: N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide
• SMILES: CN(C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C19H31B2NO5S/c1-16(2)17(3,4)25-20(24-16)13-11-12(15(23)22(9)10)14(28-13)21-26-18(5,6)19(7,8)27-21/h11H,1-10H3
• InChIKey: PPEZWPFHWRUBCW-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.15
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
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 N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide?

The IUPAC name of N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide (CID 134128547) is N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide.

What is the SMILES notation for N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide?

The canonical SMILES for N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide is CN(C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide?

The InChIKey is PPEZWPFHWRUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31B2NO5S/c1-16(2)17(3,4)25-20(24-16)13-11-12(15(23)22(9)10)14(28-13)21-26-18(5,6)19(7,8)27-21/h11H,1-10H3.

What are the key properties of N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide?

N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide has a molecular weight of 407.15 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 134128547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134128547 — identifiers, structure, computed properties (public domain)

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