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

C17H14Cl2N2O7S — CID 3940430

IUPACdimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C(=O)OC)c1C
InChIInChI=1S/C17H14Cl2N2O7S/c1-7-11(15(23)26-2)14(29-13(7)17(25)27-3)21-10(22)6-28-16(24)12-8(18)4-5-9(19)20-12/h4-5H,6H2,1-3H3,(H,21,22)
InChIKeyQIAPEZPGBYSRDX-UHFFFAOYSA-N
MW461.28 g/mol
LogP3.13
Rot. Bonds6

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

dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3940430) has the molecular formula C17H14Cl2N2O7S and a molecular weight of 461.28 g/mol. Its IUPAC name is dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3940430
Molecular FormulaC17H14Cl2N2O7S
Molecular Weight461.28 g/mol
Exact Mass459.99
IUPAC Namedimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C(=O)OC)c1C
InChIInChI=1S/C17H14Cl2N2O7S/c1-7-11(15(23)26-2)14(29-13(7)17(25)27-3)21-10(22)6-28-16(24)12-8(18)4-5-9(19)20-12/h4-5H,6H2,1-3H3,(H,21,22)
InChIKeyQIAPEZPGBYSRDX-UHFFFAOYSA-N
XLogP3.13
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 53.13
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

[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 9110529
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 24978851
{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2098319
[2-[(3-Methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2636053
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776181
{[5-(Dimethylcarbamoyl)-3-(ethoxycarbonyl)-4-methylthiophen-2-YL]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 24979875
{[5-(Dimethylcarbamoyl)-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2645518
{[3-(Ethoxycarbonyl)-4,5-dimethylthiophen-2-yl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2680704
{[3-(Ethoxycarbonyl)-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 16287384
{[2-(Ethoxycarbonyl)-5-(4-fluorophenyl)thiophen-3-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4855670
Tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate
CID 87270543
({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2098602

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3940430) is dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QIAPEZPGBYSRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O7S/c1-7-11(15(23)26-2)14(29-13(7)17(25)27-3)21-10(22)6-28-16(24)12-8(18)4-5-9(19)20-12/h4-5H,6H2,1-3H3,(H,21,22).
What are the key properties of dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 461.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3940430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).