N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide

C23H21Cl2N3O3S — CID 123726850

About N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide

N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 123726850) has the molecular formula C23H21Cl2N3O3S and a molecular weight of 490.41 g/mol. Its IUPAC name is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 123726850
• Molecular Formula: C23H21Cl2N3O3S
• Molecular Weight: 490.41 g/mol
• Exact Mass: 489.07
• IUPAC Name: N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
• SMILES: CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2c(C)nn(C)c2Cl)O3)s1
• InChI: InChI=1S/C23H21Cl2N3O3S/c1-12-17(23(25)28(3)27-12)4-7-21(30)26-11-16-9-15-8-14(10-18(24)22(15)31-16)20-6-5-19(32-20)13(2)29/h4-8,10,16H,9,11H2,1-3H3,(H,26,30)
• InChIKey: MQZZYZDDJAOANT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide (CID 123726850) is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2c(C)nn(C)c2Cl)O3)s1.

What is the InChIKey of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?

The InChIKey is MQZZYZDDJAOANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S/c1-12-17(23(25)28(3)27-12)4-7-21(30)26-11-16-9-15-8-14(10-18(24)22(15)31-16)20-6-5-19(32-20)13(2)29/h4-8,10,16H,9,11H2,1-3H3,(H,26,30).

What are the key properties of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?

N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 490.41 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 123726850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).