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

C24H33N5OS — CID 111583330

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C24H33N5OS/c1-2-25-24(27-16-23(30)29-13-10-22-20(18-29)11-14-31-22)26-15-21-9-6-12-28(21)17-19-7-4-3-5-8-19/h3-5,7-8,11,14,21H,2,6,9-10,12-13,15-18H2,1H3,(H2,25,26,27)
InChIKeyDVUXZOHHMWBKQT-UHFFFAOYSA-N
MW439.63 g/mol
LogP2.85
Rot. Bonds7

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

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine (PubChem CID 111583330) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
PubChem CID111583330
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C24H33N5OS/c1-2-25-24(27-16-23(30)29-13-10-22-20(18-29)11-14-31-22)26-15-21-9-6-12-28(21)17-19-7-4-3-5-8-19/h3-5,7-8,11,14,21H,2,6,9-10,12-13,15-18H2,1H3,(H2,25,26,27)
InChIKeyDVUXZOHHMWBKQT-UHFFFAOYSA-N
XLogP2.85
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 52.85
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'}

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Related Compounds

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111583204
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine
CID 111583904
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
1-cyclopentyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 110991915
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111582964
1-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110958668
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002206
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110982205
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
1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111196921
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111985242
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193380

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine (CID 111583330) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine is CCN/C(=N\CC(=O)N1CCc2sccc2C1)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine?
The InChIKey is DVUXZOHHMWBKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-2-25-24(27-16-23(30)29-13-10-22-20(18-29)11-14-31-22)26-15-21-9-6-12-28(21)17-19-7-4-3-5-8-19/h3-5,7-8,11,14,21H,2,6,9-10,12-13,15-18H2,1H3,(H2,25,26,27).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine has a molecular weight of 439.63 g/mol, XLogP of 2.85, 7 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]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine is sourced from PubChem (CID 111583330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).