5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide

C25H19ClN6O4S2 — CID 58820230

About 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 58820230) has the molecular formula C25H19ClN6O4S2 and a molecular weight of 567.05 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 58820230
• Molecular Formula: C25H19ClN6O4S2
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.06
• IUPAC Name: 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cccc2c1C(=O)N(CC(=O)N1CCN(c3ncnc4sccc34)CC1)C2=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H19ClN6O4S2/c26-18-5-4-17(38-18)22(34)29-16-3-1-2-14-20(16)25(36)32(24(14)35)12-19(33)30-7-9-31(10-8-30)21-15-6-11-37-23(15)28-13-27-21/h1-6,11,13H,7-10,12H2,(H,29,34)
• InChIKey: XDAAVOPEZPFJHC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide (CID 58820230) is 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(CC(=O)N1CCN(c3ncnc4sccc34)CC1)C2=O)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?

The InChIKey is XDAAVOPEZPFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O4S2/c26-18-5-4-17(38-18)22(34)29-16-3-1-2-14-20(16)25(36)32(24(14)35)12-19(33)30-7-9-31(10-8-30)21-15-6-11-37-23(15)28-13-27-21/h1-6,11,13H,7-10,12H2,(H,29,34).

What are the key properties of 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?

5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 567.05 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58820230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).