5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C24H21ClN4O4S — CID 157399846

About 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 157399846) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• PubChem CID: 157399846
• Molecular Formula: C24H21ClN4O4S
• Molecular Weight: 496.98 g/mol
• Exact Mass: 496.10
• IUPAC Name: 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(c2cc3nccc(-c4cc(Cl)cc5c4OC(C(=O)N4CCCCC4)C5)c3s2)N1
• InChI: InChI=1S/C24H21ClN4O4S/c25-13-8-12-9-17(23(31)29-6-2-1-3-7-29)33-20(12)15(10-13)14-4-5-26-16-11-18(34-21(14)16)19-22(30)28-24(32)27-19/h4-5,8,10-11,17,19H,1-3,6-7,9H2,(H2,27,28,30,32)
• InChIKey: PEFYOEMRRPWTAJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.98
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The IUPAC name of 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 157399846) is 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is O=C1NC(=O)C(c2cc3nccc(-c4cc(Cl)cc5c4OC(C(=O)N4CCCCC4)C5)c3s2)N1.

What is the InChIKey of 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The InChIKey is PEFYOEMRRPWTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c25-13-8-12-9-17(23(31)29-6-2-1-3-7-29)33-20(12)15(10-13)14-4-5-26-16-11-18(34-21(14)16)19-22(30)28-24(32)27-19/h4-5,8,10-11,17,19H,1-3,6-7,9H2,(H2,27,28,30,32).

What are the key properties of 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 496.98 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 157399846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).