tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H26N2O2S — CID 142107245

IUPACtert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCC(c1ccccc1)N1CCc2c(sc(N)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26N2O2S/c1-13(14-8-6-5-7-9-14)22-11-10-15-16(12-22)25-18(21)17(15)19(23)24-20(2,3)4/h5-9,13H,10-12,21H2,1-4H3
InChIKeyIZMSDXJSVGMHEY-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 142107245) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID142107245
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Nametert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCC(c1ccccc1)N1CCc2c(sc(N)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26N2O2S/c1-13(14-8-6-5-7-9-14)22-11-10-15-16(12-22)25-18(21)17(15)19(23)24-20(2,3)4/h5-9,13H,10-12,21H2,1-4H3
InChIKeyIZMSDXJSVGMHEY-UHFFFAOYSA-N
XLogP4.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 142107245) is tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CC(c1ccccc1)N1CCc2c(sc(N)c2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is IZMSDXJSVGMHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-13(14-8-6-5-7-9-14)22-11-10-15-16(12-22)25-18(21)17(15)19(23)24-20(2,3)4/h5-9,13H,10-12,21H2,1-4H3.
What are the key properties of tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 358.51 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 142107245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).