tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C20H30BNO5S — CID 170809200

About tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809200) has the molecular formula C20H30BNO5S and a molecular weight of 407.34 g/mol. Its IUPAC name is tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170809200
• Molecular Formula: C20H30BNO5S
• Molecular Weight: 407.34 g/mol
• Exact Mass: 407.19
• IUPAC Name: tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC(=O)c1ccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)s1
• InChI: InChI=1S/C20H30BNO5S/c1-13(23)16-10-9-15(28-16)11-14(12-22-17(24)25-18(2,3)4)21-26-19(5,6)20(7,8)27-21/h9-11H,12H2,1-8H3,(H,22,24)
• InChIKey: QXLOSJNMGCKRRJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.34
LogP ≤ 5	4.49
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 tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809200) is tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(=O)c1ccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)s1.

What is the InChIKey of tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is QXLOSJNMGCKRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO5S/c1-13(23)16-10-9-15(28-16)11-14(12-22-17(24)25-18(2,3)4)21-26-19(5,6)20(7,8)27-21/h9-11H,12H2,1-8H3,(H,22,24).

What are the key properties of tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 407.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).