3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde

C14H20BNO3S — CID 170805762

About 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde (PubChem CID 170805762) has the molecular formula C14H20BNO3S and a molecular weight of 293.20 g/mol. Its IUPAC name is 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
• PubChem CID: 170805762
• Molecular Formula: C14H20BNO3S
• Molecular Weight: 293.20 g/mol
• Exact Mass: 293.13
• IUPAC Name: 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
• SMILES: CC1(C)OB(C(=Cc2ccsc2C=O)CN)OC1(C)C
• InChI: InChI=1S/C14H20BNO3S/c1-13(2)14(3,4)19-15(18-13)11(8-16)7-10-5-6-20-12(10)9-17/h5-7,9H,8,16H2,1-4H3
• InChIKey: YBHNGEKQHSAVNM-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.20
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde (CID 170805762) is 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde.

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

The canonical SMILES for 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde is CC1(C)OB(C(=Cc2ccsc2C=O)CN)OC1(C)C.

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

The InChIKey is YBHNGEKQHSAVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO3S/c1-13(2)14(3,4)19-15(18-13)11(8-16)7-10-5-6-20-12(10)9-17/h5-7,9H,8,16H2,1-4H3.

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

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde has a molecular weight of 293.20 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 170805762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).