1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C28H33ClN4O2S — CID 146445045

About 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 146445045) has the molecular formula C28H33ClN4O2S and a molecular weight of 525.12 g/mol. Its IUPAC name is 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 146445045
• Molecular Formula: C28H33ClN4O2S
• Molecular Weight: 525.12 g/mol
• Exact Mass: 524.20
• IUPAC Name: 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCN(C(C)C)C[C@@H]1C
• InChI: InChI=1S/C28H33ClN4O2S/c1-17(2)31-9-10-32(19(4)14-31)16-24-18(3)11-20(29)12-23(24)22-7-8-30-25-13-21(36-28(22)25)15-33-26(34)5-6-27(33)35/h7-8,11-13,17,19H,5-6,9-10,14-16H2,1-4H3/t19-/m0/s1
• InChIKey: ZNSKQMWYOMAJQJ-IBGZPJMESA-N
• XLogP: 5.49
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.12
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 146445045) is 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCN(C(C)C)C[C@@H]1C.

What is the InChIKey of 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is ZNSKQMWYOMAJQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33ClN4O2S/c1-17(2)31-9-10-32(19(4)14-31)16-24-18(3)11-20(29)12-23(24)22-7-8-30-25-13-21(36-28(22)25)15-33-26(34)5-6-27(33)35/h7-8,11-13,17,19H,5-6,9-10,14-16H2,1-4H3/t19-/m0/s1.

What are the key properties of 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 525.12 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146445045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).