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

C29H35N5O3S2 — CID 98440014

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

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-tert-butyl-1-(4-methylphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98440014) has the molecular formula C29H35N5O3S2 and a molecular weight of 565.77 g/mol. Its IUPAC name is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-tert-butyl-1-(4-methylphenyl)-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]-3-tert-butyl-1-(4-methylphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98440014
• Molecular Formula: C29H35N5O3S2
• Molecular Weight: 565.77 g/mol
• Exact Mass: 565.22
• IUPAC Name: (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-tert-butyl-1-(4-methylphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: CC(=O)N1CCN(C(=O)CN2C(=O)CS[C@@H](c3ccsc3)c3c(C(C)(C)C)nn(-c4ccc(C)cc4)c32)CC1
• InChI: InChI=1S/C29H35N5O3S2/c1-19-6-8-22(9-7-19)34-28-25(27(30-34)29(3,4)5)26(21-10-15-38-17-21)39-18-24(37)33(28)16-23(36)32-13-11-31(12-14-32)20(2)35/h6-10,15,17,26H,11-14,16,18H2,1-5H3/t26-/m0/s1
• InChIKey: OIAJTYGZXDSDCC-SANMLTNESA-N
• XLogP: 4.40
• TPSA: 78.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-tert-butyl-1-(4-methylphenyl)-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]-3-tert-butyl-1-(4-methylphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98440014) is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-tert-butyl-1-(4-methylphenyl)-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]-3-tert-butyl-1-(4-methylphenyl)-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]-3-tert-butyl-1-(4-methylphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(=O)N1CCN(C(=O)CN2C(=O)CS[C@@H](c3ccsc3)c3c(C(C)(C)C)nn(-c4ccc(C)cc4)c32)CC1.

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

The InChIKey is OIAJTYGZXDSDCC-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N5O3S2/c1-19-6-8-22(9-7-19)34-28-25(27(30-34)29(3,4)5)26(21-10-15-38-17-21)39-18-24(37)33(28)16-23(36)32-13-11-31(12-14-32)20(2)35/h6-10,15,17,26H,11-14,16,18H2,1-5H3/t26-/m0/s1.

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

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-tert-butyl-1-(4-methylphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 565.77 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-tert-butyl-1-(4-methylphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98440014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).