1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione

C25H21ClN4O4S — CID 146026043

About 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione

1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione (PubChem CID 146026043) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione
• PubChem CID: 146026043
• Molecular Formula: C25H21ClN4O4S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.10
• IUPAC Name: 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione
• SMILES: O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)C=CC5=O)sc34)c2O1)N1CCNCC1
• InChI: InChI=1S/C25H21ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h1-4,9,11-12,20,27H,5-8,10,13H2/t20-/m1/s1
• InChIKey: KXGQJGNWGGRTOG-HXUWFJFHSA-N
• XLogP: 2.78
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione?

The IUPAC name of 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione (CID 146026043) is 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione is O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)C=CC5=O)sc34)c2O1)N1CCNCC1.

What is the InChIKey of 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione?

The InChIKey is KXGQJGNWGGRTOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h1-4,9,11-12,20,27H,5-8,10,13H2/t20-/m1/s1.

What are the key properties of 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione?

1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione has a molecular weight of 508.99 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 146026043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).