N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C21H27IN4OS — CID 110947309

About N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110947309) has the molecular formula C21H27IN4OS and a molecular weight of 510.45 g/mol. Its IUPAC name is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 110947309
• Molecular Formula: C21H27IN4OS
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.10
• IUPAC Name: N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2sccc2C1)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C21H26N4OS.HI/c1-2-22-21(25-10-7-16-5-3-4-6-17(16)14-25)23-13-20(26)24-11-8-19-18(15-24)9-12-27-19;/h3-6,9,12H,2,7-8,10-11,13-15H2,1H3,(H,22,23);1H
• InChIKey: GMBXDJASHXAGTP-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110947309) is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\CC(=O)N1CCc2sccc2C1)N1CCc2ccccc2C1.I.

What is the InChIKey of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is GMBXDJASHXAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS.HI/c1-2-22-21(25-10-7-16-5-3-4-6-17(16)14-25)23-13-20(26)24-11-8-19-18(15-24)9-12-27-19;/h3-6,9,12H,2,7-8,10-11,13-15H2,1H3,(H,22,23);1H.

What are the key properties of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 510.45 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110947309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).