8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C30H28FN5O3S2 — CID 42812932

About 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42812932) has the molecular formula C30H28FN5O3S2 and a molecular weight of 589.72 g/mol. Its IUPAC name is 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 42812932
• Molecular Formula: C30H28FN5O3S2
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.16
• IUPAC Name: 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: CC(=O)N1CCN(C(=O)CN2C(=O)CSC(c3cccs3)c3c(-c4ccccc4)nn(-c4ccc(F)cc4)c32)CC1
• InChI: InChI=1S/C30H28FN5O3S2/c1-20(37)33-13-15-34(16-14-33)25(38)18-35-26(39)19-41-29(24-8-5-17-40-24)27-28(21-6-3-2-4-7-21)32-36(30(27)35)23-11-9-22(31)10-12-23/h2-12,17,29H,13-16,18-19H2,1H3
• InChIKey: DCLRZLUHUGBWQA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 78.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42812932) is 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(=O)N1CCN(C(=O)CN2C(=O)CSC(c3cccs3)c3c(-c4ccccc4)nn(-c4ccc(F)cc4)c32)CC1.

What is the InChIKey of 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is DCLRZLUHUGBWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S2/c1-20(37)33-13-15-34(16-14-33)25(38)18-35-26(39)19-41-29(24-8-5-17-40-24)27-28(21-6-3-2-4-7-21)32-36(30(27)35)23-11-9-22(31)10-12-23/h2-12,17,29H,13-16,18-19H2,1H3.

What are the key properties of 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 589.72 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42812932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).