(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one

C30H26ClFN2O3S — CID 158153197

About (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one (PubChem CID 158153197) has the molecular formula C30H26ClFN2O3S and a molecular weight of 549.07 g/mol. Its IUPAC name is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one
• PubChem CID: 158153197
• Molecular Formula: C30H26ClFN2O3S
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.13
• IUPAC Name: (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one
• SMILES: CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nn(-c4ccc(F)cc4)c2C)O3)s1
• InChI: InChI=1S/C30H26ClFN2O3S/c1-17-26(18(2)34(33-17)23-6-4-22(32)5-7-23)11-9-24(36)8-10-25-15-21-14-20(16-27(31)30(21)37-25)29-13-12-28(38-29)19(3)35/h4-7,9,11-14,16,25H,8,10,15H2,1-3H3/b11-9+
• InChIKey: FVJFYDYHYUSRJZ-PKNBQFBNSA-N
• XLogP: 7.58
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
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 (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one?

The IUPAC name of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one (CID 158153197) is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one.

What is the SMILES notation for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one?

The canonical SMILES for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nn(-c4ccc(F)cc4)c2C)O3)s1.

What is the InChIKey of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one?

The InChIKey is FVJFYDYHYUSRJZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C30H26ClFN2O3S/c1-17-26(18(2)34(33-17)23-6-4-22(32)5-7-23)11-9-24(36)8-10-25-15-21-14-20(16-27(31)30(21)37-25)29-13-12-28(38-29)19(3)35/h4-7,9,11-14,16,25H,8,10,15H2,1-3H3/b11-9+.

What are the key properties of (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one?

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one has a molecular weight of 549.07 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pent-1-en-3-one is sourced from PubChem (CID 158153197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).