[5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C22H21Cl2N3O3S — CID 166789281

About [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 166789281) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 166789281
• Molecular Formula: C22H21Cl2N3O3S
• Molecular Weight: 478.40 g/mol
• Exact Mass: 477.07
• IUPAC Name: [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• SMILES: O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(O)CCl)sc34)c2O1)N1CCNCC1
• InChI: InChI=1S/C22H21Cl2N3O3S/c23-11-17(28)19-10-16-21(31-19)14(1-2-26-16)15-9-13(24)7-12-8-18(30-20(12)15)22(29)27-5-3-25-4-6-27/h1-2,7,9-10,17-18,25,28H,3-6,8,11H2
• InChIKey: JCEPWZDWJUKPBY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The IUPAC name of [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 166789281) is [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(O)CCl)sc34)c2O1)N1CCNCC1.

What is the InChIKey of [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The InChIKey is JCEPWZDWJUKPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c23-11-17(28)19-10-16-21(31-19)14(1-2-26-16)15-9-13(24)7-12-8-18(30-20(12)15)22(29)27-5-3-25-4-6-27/h1-2,7,9-10,17-18,25,28H,3-6,8,11H2.

What are the key properties of [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

[5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 478.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 166789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).