[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C19H19Cl2N3O6S — CID 24979875

IUPAC[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H19Cl2N3O6S/c1-5-29-18(27)13-9(2)15(17(26)24(3)4)31-16(13)23-12(25)8-30-19(28)14-10(20)6-7-11(21)22-14/h6-7H,5,8H2,1-4H3,(H,23,25)
InChIKeyJULYJCQJSPQXDV-UHFFFAOYSA-N
MW488.35 g/mol
LogP3.43
Rot. Bonds7

About [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 24979875) has the molecular formula C19H19Cl2N3O6S and a molecular weight of 488.35 g/mol. Its IUPAC name is [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID24979875
Molecular FormulaC19H19Cl2N3O6S
Molecular Weight488.35 g/mol
Exact Mass487.04
IUPAC Name[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H19Cl2N3O6S/c1-5-29-18(27)13-9(2)15(17(26)24(3)4)31-16(13)23-12(25)8-30-19(28)14-10(20)6-7-11(21)22-14/h6-7H,5,8H2,1-4H3,(H,23,25)
InChIKeyJULYJCQJSPQXDV-UHFFFAOYSA-N
XLogP3.43
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2680607
{[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 6-chloropyridine-3-carboxylate
CID 2645518
{[3-(Ethoxycarbonyl)-4,5-dimethylthiophen-2-yl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2680704
[2-[(3-Methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776253
{[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
[2-[[4-(2-Chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2358548

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 24979875) is [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)N(C)C)c1C.
What is the InChIKey of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is JULYJCQJSPQXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O6S/c1-5-29-18(27)13-9(2)15(17(26)24(3)4)31-16(13)23-12(25)8-30-19(28)14-10(20)6-7-11(21)22-14/h6-7H,5,8H2,1-4H3,(H,23,25).
What are the key properties of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 488.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 24979875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).