propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate

C24H21BrN2O3S — CID 50885949

About propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate

propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate (PubChem CID 50885949) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
• PubChem CID: 50885949
• Molecular Formula: C24H21BrN2O3S
• Molecular Weight: 497.41 g/mol
• Exact Mass: 496.05
• IUPAC Name: propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
• SMILES: CC(C)OC(=O)c1cc(Br)ccc1-c1ccc(C=Nc2sc3c(c2C#N)CCCC3)o1
• InChI: InChI=1S/C24H21BrN2O3S/c1-14(2)29-24(28)19-11-15(25)7-9-17(19)21-10-8-16(30-21)13-27-23-20(12-26)18-5-3-4-6-22(18)31-23/h7-11,13-14H,3-6H2,1-2H3
• InChIKey: PULIQZOPOYSLSS-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 75.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate?

The IUPAC name of propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate (CID 50885949) is propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate.

What is the SMILES notation for propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate?

The canonical SMILES for propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate is CC(C)OC(=O)c1cc(Br)ccc1-c1ccc(C=Nc2sc3c(c2C#N)CCCC3)o1.

What is the InChIKey of propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate?

The InChIKey is PULIQZOPOYSLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-14(2)29-24(28)19-11-15(25)7-9-17(19)21-10-8-16(30-21)13-27-23-20(12-26)18-5-3-4-6-22(18)31-23/h7-11,13-14H,3-6H2,1-2H3.

What are the key properties of propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate?

propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 497.41 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 50885949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).