dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate

C17H17ClN2O6S — CID 8510950

IUPACdimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(C)cc(C)nc1Cl
InChIInChI=1S/C17H17ClN2O6S/c1-7-5-8(2)20-13(18)10(7)16(22)26-6-9-11(15(21)24-3)14(19)27-12(9)17(23)25-4/h5H,6,19H2,1-4H3
InChIKeyZWCONRHTFWHPBD-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.93
Rot. Bonds5

About dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 8510950) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID8510950
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Namedimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(C)cc(C)nc1Cl
InChIInChI=1S/C17H17ClN2O6S/c1-7-5-8(2)20-13(18)10(7)16(22)26-6-9-11(15(21)24-3)14(19)27-12(9)17(23)25-4/h5H,6,19H2,1-4H3
InChIKeyZWCONRHTFWHPBD-UHFFFAOYSA-N
XLogP2.93
TPSA117.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-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

methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 50903563
dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8604133
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951
dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 16604459
dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 8011413
dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7846626
2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208469
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477863
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate
CID 46792312
diethyl 5-amino-3-[(2-chloropyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7867548

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 8510950) is dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(C)cc(C)nc1Cl.
What is the InChIKey of dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is ZWCONRHTFWHPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-7-5-8(2)20-13(18)10(7)16(22)26-6-9-11(15(21)24-3)14(19)27-12(9)17(23)25-4/h5H,6,19H2,1-4H3.
What are the key properties of dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 412.85 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 8510950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).