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

C25H27ClN4O2S — CID 146445073

About 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-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-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 146445073) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-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-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 146445073
• Molecular Formula: C25H27ClN4O2S
• Molecular Weight: 483.04 g/mol
• Exact Mass: 482.15
• IUPAC Name: 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-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)c1CN1CCNC[C@@H]1C
• InChI: InChI=1S/C25H27ClN4O2S/c1-15-9-17(26)10-20(21(15)14-29-8-7-27-12-16(29)2)19-5-6-28-22-11-18(33-25(19)22)13-30-23(31)3-4-24(30)32/h5-6,9-11,16,27H,3-4,7-8,12-14H2,1-2H3/t16-/m0/s1
• InChIKey: LHLPOHUMAFQMLG-INIZCTEOSA-N
• XLogP: 4.37
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.04
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
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-methylpiperazin-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-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 146445073) is 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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)c1CN1CCNC[C@@H]1C.

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

The InChIKey is LHLPOHUMAFQMLG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-15-9-17(26)10-20(21(15)14-29-8-7-27-12-16(29)2)19-5-6-28-22-11-18(33-25(19)22)13-30-23(31)3-4-24(30)32/h5-6,9-11,16,27H,3-4,7-8,12-14H2,1-2H3/t16-/m0/s1.

What are the key properties of 1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-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-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 483.04 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 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-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146445073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).