2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C22H32IN5S — CID 111910446

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCc2sccc2C1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H31N5S.HI/c1-2-23-22(24-11-14-26-12-9-21-18(16-26)10-15-28-21)25-19-8-13-27(17-19)20-6-4-3-5-7-20;/h3-7,10,15,19H,2,8-9,11-14,16-17H2,1H3,(H2,23,24,25);1H
InChIKeyAGDRTLNNTNPCJL-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.56
Rot. Bonds6

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910446) has the molecular formula C22H32IN5S and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910446
Molecular FormulaC22H32IN5S
Molecular Weight525.50 g/mol
Exact Mass525.14
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCc2sccc2C1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H31N5S.HI/c1-2-23-22(24-11-14-26-12-9-21-18(16-26)10-15-28-21)25-19-8-13-27(17-19)20-6-4-3-5-7-20;/h3-7,10,15,19H,2,8-9,11-14,16-17H2,1H3,(H2,23,24,25);1H
InChIKeyAGDRTLNNTNPCJL-UHFFFAOYSA-N
XLogP3.56
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909177
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910381
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910640
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910347
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896548
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910128
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910446) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CCN1CCc2sccc2C1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is AGDRTLNNTNPCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5S.HI/c1-2-23-22(24-11-14-26-12-9-21-18(16-26)10-15-28-21)25-19-8-13-27(17-19)20-6-4-3-5-7-20;/h3-7,10,15,19H,2,8-9,11-14,16-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).