1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C17H25F3IN5OS — CID 111914569

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111914569) has the molecular formula C17H25F3IN5OS and a molecular weight of 531.39 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111914569
• Molecular Formula: C17H25F3IN5OS
• Molecular Weight: 531.39 g/mol
• Exact Mass: 531.08
• IUPAC Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC(=O)N1CCc2sccc2C1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H24F3N5OS.HI/c1-21-16(23-13-2-5-24(10-13)11-17(18,19)20)22-8-15(26)25-6-3-14-12(9-25)4-7-27-14;/h4,7,13H,2-3,5-6,8-11H2,1H3,(H2,21,22,23);1H
• InChIKey: FQVJGMMPMVJDNK-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.39
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111914569) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCC(=O)N1CCc2sccc2C1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is FQVJGMMPMVJDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5OS.HI/c1-21-16(23-13-2-5-24(10-13)11-17(18,19)20)22-8-15(26)25-6-3-14-12(9-25)4-7-27-14;/h4,7,13H,2-3,5-6,8-11H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 531.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111914569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).