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

C19H18Cl3N3O6S — CID 24978851

IUPAC[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H18Cl3N3O6S/c1-5-30-18(28)11-8(2)15(17(27)25(3)4)32-16(11)24-10(26)7-31-19(29)14-13(22)12(21)9(20)6-23-14/h6H,5,7H2,1-4H3,(H,24,26)
InChIKeyMACIEGPOTGZUQZ-UHFFFAOYSA-N
MW522.79 g/mol
LogP4.09
Rot. Bonds7

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

[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 24978851) has the molecular formula C19H18Cl3N3O6S and a molecular weight of 522.79 g/mol. Its IUPAC name is [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID24978851
Molecular FormulaC19H18Cl3N3O6S
Molecular Weight522.79 g/mol
Exact Mass521.00
IUPAC Name[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H18Cl3N3O6S/c1-5-30-18(28)11-8(2)15(17(27)25(3)4)32-16(11)24-10(26)7-31-19(29)14-13(22)12(21)9(20)6-23-14/h6H,5,7H2,1-4H3,(H,24,26)
InChIKeyMACIEGPOTGZUQZ-UHFFFAOYSA-N
XLogP4.09
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.79
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

{[4-Cyclopropyl-3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2462889
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2680607
[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
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 24979771
{[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
[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
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3,4,5-trichloropyridine-2-carboxylate
CID 16277128
(5-Amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 16348673

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 24978851) is [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc(C(=O)N(C)C)c1C.
What is the InChIKey of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is MACIEGPOTGZUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O6S/c1-5-30-18(28)11-8(2)15(17(27)25(3)4)32-16(11)24-10(26)7-31-19(29)14-13(22)12(21)9(20)6-23-14/h6H,5,7H2,1-4H3,(H,24,26).
What are the key properties of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 522.79 g/mol, XLogP of 4.09, 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 24978851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).