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

C19H20ClN3O6S — CID 2645518

IUPAC[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H20ClN3O6S/c1-5-28-19(27)14-10(2)15(17(25)23(3)4)30-16(14)22-13(24)9-29-18(26)11-6-7-12(20)21-8-11/h6-8H,5,9H2,1-4H3,(H,22,24)
InChIKeyKYVKYGVJJZHPQW-UHFFFAOYSA-N
MW453.90 g/mol
LogP2.78
Rot. Bonds7

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

[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2645518) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2645518
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H20ClN3O6S/c1-5-28-19(27)14-10(2)15(17(25)23(3)4)30-16(14)22-13(24)9-29-18(26)11-6-7-12(20)21-8-11/h6-8H,5,9H2,1-4H3,(H,22,24)
InChIKeyKYVKYGVJJZHPQW-UHFFFAOYSA-N
XLogP2.78
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 52.78
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

Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
{[(Thiophen-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2417558
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 4028227
Ethyl 4-cyano-3-methyl-5-[(3-pyridinylcarbonyl)amino]-2-thiophenecarboxylate
CID 868985
Ethyl 5-acetyl-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 896008
Methyl 5-[(diethylamino)carbonyl]-2-(isonicotinoylamino)-4-methyl-3-thiophenecarboxylate
CID 1293939
Methyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1313057
Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2338868
Diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2340009
{[4-Cyclopropyl-3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2462889

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2645518) is [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is KYVKYGVJJZHPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-5-28-19(27)14-10(2)15(17(25)23(3)4)30-16(14)22-13(24)9-29-18(26)11-6-7-12(20)21-8-11/h6-8H,5,9H2,1-4H3,(H,22,24).
What are the key properties of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 453.90 g/mol, XLogP of 2.78, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).