ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C18H23N2O2S+ — CID 3456646

IUPACethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC[NH+](CCc1ccccc1)C2
InChIInChI=1S/C18H22N2O2S/c1-2-22-18(21)16-14-9-11-20(12-15(14)23-17(16)19)10-8-13-6-4-3-5-7-13/h3-7H,2,8-12,19H2,1H3/p+1
InChIKeyYIAPVCLCADJYMX-UHFFFAOYSA-O
MW331.46 g/mol
LogP1.69
Rot. Bonds5

About ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 3456646) has the molecular formula C18H23N2O2S+ and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID3456646
Molecular FormulaC18H23N2O2S+
Molecular Weight331.46 g/mol
Exact Mass331.15
IUPAC Nameethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC[NH+](CCc1ccccc1)C2
InChIInChI=1S/C18H22N2O2S/c1-2-22-18(21)16-14-9-11-20(12-15(14)23-17(16)19)10-8-13-6-4-3-5-7-13/h3-7H,2,8-12,19H2,1H3/p+1
InChIKeyYIAPVCLCADJYMX-UHFFFAOYSA-O
XLogP1.69
TPSA56.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2429327
(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone
CID 7194853
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
ethyl 6-ethyl-2-(naphthalene-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135898
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
ethyl 2-amino-6-[3-(4-chlorophenyl)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464823
ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163835
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
6-ethyl-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095809
ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464681
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 3456646) is ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(N)sc2c1CC[NH+](CCc1ccccc1)C2.
What is the InChIKey of ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is YIAPVCLCADJYMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O2S/c1-2-22-18(21)16-14-9-11-20(12-15(14)23-17(16)19)10-8-13-6-4-3-5-7-13/h3-7H,2,8-12,19H2,1H3/p+1.
What are the key properties of ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 3456646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).