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

C17H17ClN2O5S — CID 2680704

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C)c1C
InChIInChI=1S/C17H17ClN2O5S/c1-4-24-17(23)14-9(2)10(3)26-15(14)20-13(21)8-25-16(22)11-5-6-12(18)19-7-11/h5-7H,4,8H2,1-3H3,(H,20,21)
InChIKeyIYBYCLOCCPGMAB-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.39
Rot. Bonds6

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

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2680704) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2680704
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C)c1C
InChIInChI=1S/C17H17ClN2O5S/c1-4-24-17(23)14-9(2)10(3)26-15(14)20-13(21)8-25-16(22)11-5-6-12(18)19-7-11/h5-7H,4,8H2,1-3H3,(H,20,21)
InChIKeyIYBYCLOCCPGMAB-UHFFFAOYSA-N
XLogP3.39
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
[1-(Tert-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 4028227
{[(Oxolan-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 4425190
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-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1245092

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2680704) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is IYBYCLOCCPGMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-4-24-17(23)14-9(2)10(3)26-15(14)20-13(21)8-25-16(22)11-5-6-12(18)19-7-11/h5-7H,4,8H2,1-3H3,(H,20,21).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 396.85 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2680704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).