N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide

C27H21NO4S — CID 168893552

About N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide

N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide (PubChem CID 168893552) has the molecular formula C27H21NO4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide
• PubChem CID: 168893552
• Molecular Formula: C27H21NO4S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.12
• IUPAC Name: N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide
• SMILES: O=C(NCc1ccccc1)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3O)o2)ccc1O
• InChI: InChI=1S/C27H21NO4S/c29-22-12-10-18(14-21(22)27(31)28-16-17-6-2-1-3-7-17)23-13-11-19(32-23)15-25-26(30)20-8-4-5-9-24(20)33-25/h1-15,26,29-30H,16H2,(H,28,31)/b25-15-
• InChIKey: CDZJBRYXTBPGMX-MYYYXRDXSA-N
• XLogP: 5.76
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?

The IUPAC name of N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide (CID 168893552) is N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide.

What is the SMILES notation for N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?

The canonical SMILES for N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide is O=C(NCc1ccccc1)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3O)o2)ccc1O.

What is the InChIKey of N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?

The InChIKey is CDZJBRYXTBPGMX-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H21NO4S/c29-22-12-10-18(14-21(22)27(31)28-16-17-6-2-1-3-7-17)23-13-11-19(32-23)15-25-26(30)20-8-4-5-9-24(20)33-25/h1-15,26,29-30H,16H2,(H,28,31)/b25-15-.

What are the key properties of N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide?

N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-hydroxy-5-[5-[(Z)-(3-hydroxy-3H-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzamide is sourced from PubChem (CID 168893552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).