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

C23H32IN5OS — CID 111583903

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

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide (PubChem CID 111583903) has the molecular formula C23H32IN5OS and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111583903
• Molecular Formula: C23H32IN5OS
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.14
• IUPAC Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCC(=O)N1CCc2sccc2C1)NCC1CCCN1Cc1ccccc1.I
• InChI: InChI=1S/C23H31N5OS.HI/c1-24-23(26-15-22(29)28-12-9-21-19(17-28)10-13-30-21)25-14-20-8-5-11-27(20)16-18-6-3-2-4-7-18;/h2-4,6-7,10,13,20H,5,8-9,11-12,14-17H2,1H3,(H2,24,25,26);1H
• InChIKey: IQIAPAVGYGUPSA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	3.08
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-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide (CID 111583903) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(=O)N1CCc2sccc2C1)NCC1CCCN1Cc1ccccc1.I.

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

The InChIKey is IQIAPAVGYGUPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS.HI/c1-24-23(26-15-22(29)28-12-9-21-19(17-28)10-13-30-21)25-14-20-8-5-11-27(20)16-18-6-3-2-4-7-18;/h2-4,6-7,10,13,20H,5,8-9,11-12,14-17H2,1H3,(H2,24,25,26);1H.

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

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide has a molecular weight of 553.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111583903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).