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

C29H24Cl2N2O3S — CID 160687179

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

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one (PubChem CID 160687179) has the molecular formula C29H24Cl2N2O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-chloro-3-methyl-1-phenylpyrazol-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-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one
• PubChem CID: 160687179
• Molecular Formula: C29H24Cl2N2O3S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.09
• IUPAC Name: (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one
• SMILES: CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nn(-c4ccccc4)c2Cl)O3)s1
• InChI: InChI=1S/C29H24Cl2N2O3S/c1-17-24(29(31)33(32-17)21-6-4-3-5-7-21)11-9-22(35)8-10-23-15-20-14-19(16-25(30)28(20)36-23)27-13-12-26(37-27)18(2)34/h3-7,9,11-14,16,23H,8,10,15H2,1-2H3/b11-9+
• InChIKey: ROXNIACPHHLOSP-PKNBQFBNSA-N
• XLogP: 7.78
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	7.78
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-(5-chloro-3-methyl-1-phenylpyrazol-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-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one (CID 160687179) is (E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-chloro-3-methyl-1-phenylpyrazol-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-(5-chloro-3-methyl-1-phenylpyrazol-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-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2c(C)nn(-c4ccccc4)c2Cl)O3)s1.

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

The InChIKey is ROXNIACPHHLOSP-PKNBQFBNSA-N. The full InChI is InChI=1S/C29H24Cl2N2O3S/c1-17-24(29(31)33(32-17)21-6-4-3-5-7-21)11-9-22(35)8-10-23-15-20-14-19(16-25(30)28(20)36-23)27-13-12-26(37-27)18(2)34/h3-7,9,11-14,16,23H,8,10,15H2,1-2H3/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-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one?

(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one has a molecular weight of 551.50 g/mol, XLogP of 7.78, 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-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-1-en-3-one is sourced from PubChem (CID 160687179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).