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

C31H30FN5O3S2 — CID 71958826

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

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 71958826) has the molecular formula C31H30FN5O3S2 and a molecular weight of 603.75 g/mol. Its IUPAC name is 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-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]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 71958826
• Molecular Formula: C31H30FN5O3S2
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.18
• IUPAC Name: 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: CC(=O)N1CCN(C(=O)CN2C(=O)CSC(c3ccc(F)cc3)c3c(-c4cccs4)nn(-c4ccc(C)cc4)c32)CC1
• InChI: InChI=1S/C31H30FN5O3S2/c1-20-5-11-24(12-6-20)37-31-28(29(33-37)25-4-3-17-41-25)30(22-7-9-23(32)10-8-22)42-19-27(40)36(31)18-26(39)35-15-13-34(14-16-35)21(2)38/h3-12,17,30H,13-16,18-19H2,1-2H3
• InChIKey: MYKUWCGMBBMSGR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 78.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	4.91
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]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-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]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 71958826) is 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-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]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-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]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(=O)N1CCN(C(=O)CN2C(=O)CSC(c3ccc(F)cc3)c3c(-c4cccs4)nn(-c4ccc(C)cc4)c32)CC1.

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

The InChIKey is MYKUWCGMBBMSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3S2/c1-20-5-11-24(12-6-20)37-31-28(29(33-37)25-4-3-17-41-25)30(22-7-9-23(32)10-8-22)42-19-27(40)36(31)18-26(39)35-15-13-34(14-16-35)21(2)38/h3-12,17,30H,13-16,18-19H2,1-2H3.

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

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 603.75 g/mol, XLogP of 4.91, 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]-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 71958826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).