6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine

C30H22BNO2S — CID 174040440

About 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine

6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine (PubChem CID 174040440) has the molecular formula C30H22BNO2S and a molecular weight of 471.39 g/mol. Its IUPAC name is 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine.

Molecular Properties

• Compound Name: 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine
• PubChem CID: 174040440
• Molecular Formula: C30H22BNO2S
• Molecular Weight: 471.39 g/mol
• Exact Mass: 471.15
• IUPAC Name: 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine
• SMILES: Cc1ccc2c(B3c4sc5ccccc5c4Oc4cccc(C)c43)c(Nc3ccccc3)oc2c1
• InChI: InChI=1S/C30H22BNO2S/c1-18-15-16-21-24(17-18)34-30(32-20-10-4-3-5-11-20)27(21)31-26-19(2)9-8-13-23(26)33-28-22-12-6-7-14-25(22)35-29(28)31/h3-17,32H,1-2H3
• InChIKey: VISRYSDHMPEKRU-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 34.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.39
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine?

The IUPAC name of 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine (CID 174040440) is 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine.

What is the SMILES notation for 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine?

The canonical SMILES for 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine is Cc1ccc2c(B3c4sc5ccccc5c4Oc4cccc(C)c43)c(Nc3ccccc3)oc2c1.

What is the InChIKey of 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine?

The InChIKey is VISRYSDHMPEKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BNO2S/c1-18-15-16-21-24(17-18)34-30(32-20-10-4-3-5-11-20)27(21)31-26-19(2)9-8-13-23(26)33-28-22-12-6-7-14-25(22)35-29(28)31/h3-17,32H,1-2H3.

What are the key properties of 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine?

6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine has a molecular weight of 471.39 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine is sourced from PubChem (CID 174040440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).