dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C17H15ClN2O7S — CID 2589629

IUPACdimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)c2ccc(Cl)nc2)c(C(=O)OC)c1C
InChIInChI=1S/C17H15ClN2O7S/c1-8-12(16(23)25-2)14(28-13(8)17(24)26-3)20-11(21)7-27-15(22)9-4-5-10(18)19-6-9/h4-6H,7H2,1-3H3,(H,20,21)
InChIKeyNVMDJLZEJNRWBH-UHFFFAOYSA-N
MW426.83 g/mol
LogP2.47
Rot. Bonds6

About dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2589629) has the molecular formula C17H15ClN2O7S and a molecular weight of 426.83 g/mol. Its IUPAC name is dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2589629
Molecular FormulaC17H15ClN2O7S
Molecular Weight426.83 g/mol
Exact Mass426.03
IUPAC Namedimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)c2ccc(Cl)nc2)c(C(=O)OC)c1C
InChIInChI=1S/C17H15ClN2O7S/c1-8-12(16(23)25-2)14(28-13(8)17(24)26-3)20-11(21)7-27-15(22)9-4-5-10(18)19-6-9/h4-6H,7H2,1-3H3,(H,20,21)
InChIKeyNVMDJLZEJNRWBH-UHFFFAOYSA-N
XLogP2.47
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2694722
dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2614722
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2680634
dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 7873029
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 5-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16520809
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676739
diethyl 3-methyl-5-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 16514591

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2589629) is dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COC(=O)c2ccc(Cl)nc2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is NVMDJLZEJNRWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O7S/c1-8-12(16(23)25-2)14(28-13(8)17(24)26-3)20-11(21)7-27-15(22)9-4-5-10(18)19-6-9/h4-6H,7H2,1-3H3,(H,20,21).
What are the key properties of dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 426.83 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2589629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).