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

C31H31N5O4S2 — CID 98441828

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

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98441828) has the molecular formula C31H31N5O4S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98441828
• Molecular Formula: C31H31N5O4S2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.18
• IUPAC Name: (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CS[C@H]3c2ccsc2)cc1
• InChI: InChI=1S/C31H31N5O4S2/c1-21(37)33-13-15-34(16-14-33)26(38)18-35-27(39)20-42-30(23-12-17-41-19-23)28-29(22-6-4-3-5-7-22)32-36(31(28)35)24-8-10-25(40-2)11-9-24/h3-12,17,19,30H,13-16,18,20H2,1-2H3/t30-/m0/s1
• InChIKey: PHDWNOGEUTUWPF-PMERELPUSA-N
• XLogP: 4.47
• TPSA: 87.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98441828) is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CS[C@H]3c2ccsc2)cc1.

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

The InChIKey is PHDWNOGEUTUWPF-PMERELPUSA-N. The full InChI is InChI=1S/C31H31N5O4S2/c1-21(37)33-13-15-34(16-14-33)26(38)18-35-27(39)20-42-30(23-12-17-41-19-23)28-29(22-6-4-3-5-7-22)32-36(31(28)35)24-8-10-25(40-2)11-9-24/h3-12,17,19,30H,13-16,18,20H2,1-2H3/t30-/m0/s1.

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

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 601.75 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98441828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).