2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

C20H31IN6OS — CID 111279870

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C20H30N6OS.HI/c1-4-21-20(22-8-5-9-26-16(3)12-15(2)24-26)23-13-19(27)25-10-6-18-17(14-25)7-11-28-18;/h7,11-12H,4-6,8-10,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyJJJBMCNHSWDIRV-UHFFFAOYSA-N
MW530.48 g/mol
LogP2.71
Rot. Bonds7

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111279870) has the molecular formula C20H31IN6OS and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111279870
Molecular FormulaC20H31IN6OS
Molecular Weight530.48 g/mol
Exact Mass530.13
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C20H30N6OS.HI/c1-4-21-20(22-8-5-9-26-16(3)12-15(2)24-26)23-13-19(27)25-10-6-18-17(14-25)7-11-28-18;/h7,11-12H,4-6,8-10,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyJJJBMCNHSWDIRV-UHFFFAOYSA-N
XLogP2.71
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934227
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280905
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-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193380
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957727
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111214476
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938449
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675067
1-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110958668
1-cyclopentyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 110991915

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (CID 111279870) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is JJJBMCNHSWDIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS.HI/c1-4-21-20(22-8-5-9-26-16(3)12-15(2)24-26)23-13-19(27)25-10-6-18-17(14-25)7-11-28-18;/h7,11-12H,4-6,8-10,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111279870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).