[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate

C18H15ClFN3O3S — CID 75455884

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1sc2ncccc2c1N
InChIInChI=1S/C18H15ClFN3O3S/c1-23(8-11-12(19)5-2-6-13(11)20)14(24)9-26-18(25)16-15(21)10-4-3-7-22-17(10)27-16/h2-7H,8-9,21H2,1H3
InChIKeyWHMXWRFIVGFCGM-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.49
Rot. Bonds5

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate (PubChem CID 75455884) has the molecular formula C18H15ClFN3O3S and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate
PubChem CID75455884
Molecular FormulaC18H15ClFN3O3S
Molecular Weight407.85 g/mol
Exact Mass407.05
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1sc2ncccc2c1N
InChIInChI=1S/C18H15ClFN3O3S/c1-23(8-11-12(19)5-2-6-13(11)20)14(24)9-26-18(25)16-15(21)10-4-3-7-22-17(10)27-16/h2-7H,8-9,21H2,1H3
InChIKeyWHMXWRFIVGFCGM-UHFFFAOYSA-N
XLogP3.49
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377587
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818217
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate
CID 55739493
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 30474601
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314998
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46608995
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18080513
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30474693
2-(2-chloro-4-fluorophenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 112778718

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate (CID 75455884) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1sc2ncccc2c1N.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is WHMXWRFIVGFCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S/c1-23(8-11-12(19)5-2-6-13(11)20)14(24)9-26-18(25)16-15(21)10-4-3-7-22-17(10)27-16/h2-7H,8-9,21H2,1H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 407.85 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 75455884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).