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

C29H25ClFN3O3S — CID 123882250

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

N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 123882250) has the molecular formula C29H25ClFN3O3S and a molecular weight of 550.06 g/mol. Its IUPAC name is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[1-(4-fluorophenyl)-3,5-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-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 123882250
• Molecular Formula: C29H25ClFN3O3S
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.13
• IUPAC Name: N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
• SMILES: CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2c(C)nn(-c4ccc(F)cc4)c2C)O3)s1
• InChI: InChI=1S/C29H25ClFN3O3S/c1-16-24(17(2)34(33-16)22-6-4-21(31)5-7-22)8-11-28(36)32-15-23-13-20-12-19(14-25(30)29(20)37-23)27-10-9-26(38-27)18(3)35/h4-12,14,23H,13,15H2,1-3H3,(H,32,36)
• InChIKey: MVJNFZYEMDMKTR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	6.35
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-[1-(4-fluorophenyl)-3,5-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-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 123882250) is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[1-(4-fluorophenyl)-3,5-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-[1-(4-fluorophenyl)-3,5-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-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2c(C)nn(-c4ccc(F)cc4)c2C)O3)s1.

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

The InChIKey is MVJNFZYEMDMKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O3S/c1-16-24(17(2)34(33-16)22-6-4-21(31)5-7-22)8-11-28(36)32-15-23-13-20-12-19(14-25(30)29(20)37-23)27-10-9-26(38-27)18(3)35/h4-12,14,23H,13,15H2,1-3H3,(H,32,36).

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

N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 550.06 g/mol, XLogP of 6.35, 7 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-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 123882250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).