[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone

C21H20N4O4S3 — CID 139898126

About [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone

[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone (PubChem CID 139898126) has the molecular formula C21H20N4O4S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
• PubChem CID: 139898126
• Molecular Formula: C21H20N4O4S3
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.06
• IUPAC Name: [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
• SMILES: C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(O)CC5)CC3)sc2c1
• InChI: InChI=1S/C21H20N4O4S3/c1-2-14-3-4-15-12-19(30-17(15)11-14)32(28,29)25-9-7-23(8-10-25)21(26)20-22-16-5-6-24(27)13-18(16)31-20/h1,3-4,11-12,27H,5-10,13H2
• InChIKey: GPDHALRJHUCLRN-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone?

The IUPAC name of [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone (CID 139898126) is [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone.

What is the SMILES notation for [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone?

The canonical SMILES for [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(O)CC5)CC3)sc2c1.

What is the InChIKey of [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone?

The InChIKey is GPDHALRJHUCLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S3/c1-2-14-3-4-15-12-19(30-17(15)11-14)32(28,29)25-9-7-23(8-10-25)21(26)20-22-16-5-6-24(27)13-18(16)31-20/h1,3-4,11-12,27H,5-10,13H2.

What are the key properties of [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone?

[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone has a molecular weight of 488.62 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone is sourced from PubChem (CID 139898126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).