[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C14H12Cl2N2O3S — CID 55357774

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C14H12Cl2N2O3S/c1-18(7-9-4-5-11(15)22-9)12(19)8-21-14(20)10-3-2-6-17-13(10)16/h2-6H,7-8H2,1H3
InChIKeyXGRZLDCJODPQPG-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.27
Rot. Bonds5

About [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 55357774) has the molecular formula C14H12Cl2N2O3S and a molecular weight of 359.23 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID55357774
Molecular FormulaC14H12Cl2N2O3S
Molecular Weight359.23 g/mol
Exact Mass357.99
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C14H12Cl2N2O3S/c1-18(7-9-4-5-11(15)22-9)12(19)8-21-14(20)10-3-2-6-17-13(10)16/h2-6H,7-8H2,1H3
InChIKeyXGRZLDCJODPQPG-UHFFFAOYSA-N
XLogP3.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35611700
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515762
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55357935
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55358103
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-quinazolin-4-yloxyacetamide
CID 51174011
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 78791448
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 60646068
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765526
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 9107496
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
CID 55999835
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 8864600

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 55357774) is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccnc1Cl.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is XGRZLDCJODPQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3S/c1-18(7-9-4-5-11(15)22-9)12(19)8-21-14(20)10-3-2-6-17-13(10)16/h2-6H,7-8H2,1H3.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 359.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 55357774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).