diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate

C15H24N2O4S — CID 2398073

IUPACdiethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1CNC(C)(C)C
InChIInChI=1S/C15H24N2O4S/c1-6-20-13(18)10-9(8-17-15(3,4)5)11(22-12(10)16)14(19)21-7-2/h17H,6-8,16H2,1-5H3
InChIKeyRDKPGRITPXZEDP-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.57
Rot. Bonds6

About diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate

diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate (PubChem CID 2398073) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
PubChem CID2398073
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Namediethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1CNC(C)(C)C
InChIInChI=1S/C15H24N2O4S/c1-6-20-13(18)10-9(8-17-15(3,4)5)11(22-12(10)16)14(19)21-7-2/h17H,6-8,16H2,1-5H3
InChIKeyRDKPGRITPXZEDP-UHFFFAOYSA-N
XLogP2.57
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate
CID 42656877
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376
ethyl 2-[(tert-butylamino)methyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840699
ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 64892023
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16524340
diethyl 5-amino-3-[(2-chloropyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7867548
diethyl 5-amino-3-[(2,5-dimethylfuran-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7844415
diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16569614

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate (CID 2398073) is diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1CNC(C)(C)C.
What is the InChIKey of diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate?
The InChIKey is RDKPGRITPXZEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-6-20-13(18)10-9(8-17-15(3,4)5)11(22-12(10)16)14(19)21-7-2/h17H,6-8,16H2,1-5H3.
What are the key properties of diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate has a molecular weight of 328.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2398073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).