1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione

C26H25ClN4O4S — CID 158520051

About 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione

1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione (PubChem CID 158520051) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione
• PubChem CID: 158520051
• Molecular Formula: C26H25ClN4O4S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.13
• IUPAC Name: 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione
• SMILES: O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCCC5=O)sc34)c2O1)N1CCNCC1
• InChI: InChI=1S/C26H25ClN4O4S/c27-16-10-15-11-21(26(34)30-8-6-28-7-9-30)35-24(15)19(12-16)18-4-5-29-20-13-17(36-25(18)20)14-31-22(32)2-1-3-23(31)33/h4-5,10,12-13,21,28H,1-3,6-9,11,14H2
• InChIKey: HMCKRMDUSFZFLQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	3.39
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-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione?

The IUPAC name of 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione (CID 158520051) is 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione.

What is the SMILES notation for 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione?

The canonical SMILES for 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione is O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCCC5=O)sc34)c2O1)N1CCNCC1.

What is the InChIKey of 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione?

The InChIKey is HMCKRMDUSFZFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c27-16-10-15-11-21(26(34)30-8-6-28-7-9-30)35-24(15)19(12-16)18-4-5-29-20-13-17(36-25(18)20)14-31-22(32)2-1-3-23(31)33/h4-5,10,12-13,21,28H,1-3,6-9,11,14H2.

What are the key properties of 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione?

1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione has a molecular weight of 525.03 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 158520051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).