diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate

C19H22N2O7S — CID 16524340

IUPACdiethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1cccnc1OCC
InChIInChI=1S/C19H22N2O7S/c1-4-25-16-11(8-7-9-21-16)17(22)28-10-12-13(18(23)26-5-2)15(20)29-14(12)19(24)27-6-3/h7-9H,4-6,10,20H2,1-3H3
InChIKeyNOCUWRKRPWSZNM-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.83
Rot. Bonds9

About diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate

diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 16524340) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID16524340
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Namediethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1cccnc1OCC
InChIInChI=1S/C19H22N2O7S/c1-4-25-16-11(8-7-9-21-16)17(22)28-10-12-13(18(23)26-5-2)15(20)29-14(12)19(24)27-6-3/h7-9H,4-6,10,20H2,1-3H3
InChIKeyNOCUWRKRPWSZNM-UHFFFAOYSA-N
XLogP2.83
TPSA127.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 5-amino-3-[(2-chloropyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7867548
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-[(2,5-dimethylfuran-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7844415
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515050
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425859
diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7395524

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 16524340) is diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1cccnc1OCC.
What is the InChIKey of diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is NOCUWRKRPWSZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-4-25-16-11(8-7-9-21-16)17(22)28-10-12-13(18(23)26-5-2)15(20)29-14(12)19(24)27-6-3/h7-9H,4-6,10,20H2,1-3H3.
What are the key properties of diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 422.46 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 16524340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).