1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C27H31ClN4O2S — CID 146445364

About 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 146445364) has the molecular formula C27H31ClN4O2S and a molecular weight of 511.09 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 146445364
• Molecular Formula: C27H31ClN4O2S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.19
• IUPAC Name: 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: CCN1CCN(Cc2c(C)cc(Cl)cc2-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)C(C)C1
• InChI: InChI=1S/C27H31ClN4O2S/c1-4-30-9-10-31(18(3)14-30)16-23-17(2)11-19(28)12-22(23)21-7-8-29-24-13-20(35-27(21)24)15-32-25(33)5-6-26(32)34/h7-8,11-13,18H,4-6,9-10,14-16H2,1-3H3
• InChIKey: VIUQQDFNGAZCJV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	5.10
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-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 146445364) is 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is CCN1CCN(Cc2c(C)cc(Cl)cc2-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)C(C)C1.

What is the InChIKey of 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is VIUQQDFNGAZCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2S/c1-4-30-9-10-31(18(3)14-30)16-23-17(2)11-19(28)12-22(23)21-7-8-29-24-13-20(35-27(21)24)15-32-25(33)5-6-26(32)34/h7-8,11-13,18H,4-6,9-10,14-16H2,1-3H3.

What are the key properties of 1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 511.09 g/mol, XLogP of 5.10, 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-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146445364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).