N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C20H34N4O2S — CID 111745517

IUPACN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)N1CCc2sccc2C1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H34N4O2S/c1-16(23-8-5-19-18(14-23)6-11-27-19)12-22-20(21-2)24-7-4-17(13-24)15-26-10-9-25-3/h6,11,16-17H,4-5,7-10,12-15H2,1-3H3,(H,21,22)
InChIKeyTVNLVSKNGQVFKQ-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.06
Rot. Bonds8

About N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111745517) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111745517
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)N1CCc2sccc2C1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H34N4O2S/c1-16(23-8-5-19-18(14-23)6-11-27-19)12-22-20(21-2)24-7-4-17(13-24)15-26-10-9-25-3/h6,11,16-17H,4-5,7-10,12-15H2,1-3H3,(H,21,22)
InChIKeyTVNLVSKNGQVFKQ-UHFFFAOYSA-N
XLogP2.06
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.06
H-Bond Donors ≤ 51
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'}

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Related Compounds

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111745714
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210625
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726723
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144024
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746820
ethyl 4-[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164307
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143587
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487925
N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methoxyacetamide
CID 94095217
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111126538
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111745970
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111745517) is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCC(C)N1CCc2sccc2C1)N1CCC(COCCOC)C1.
What is the InChIKey of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is TVNLVSKNGQVFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-16(23-8-5-19-18(14-23)6-11-27-19)12-22-20(21-2)24-7-4-17(13-24)15-26-10-9-25-3/h6,11,16-17H,4-5,7-10,12-15H2,1-3H3,(H,21,22).
What are the key properties of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 394.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111745517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).