[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C15H12ClFN2O5S — CID 30474601

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H12ClFN2O5S/c1-18(7-9-10(16)3-2-4-11(9)17)13(20)8-24-15(21)12-5-6-14(25-12)19(22)23/h2-6H,7-8H2,1H3
InChIKeyBCABPDUOZOOQJQ-UHFFFAOYSA-N
MW386.79 g/mol
LogP3.26
Rot. Bonds6

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 30474601) has the molecular formula C15H12ClFN2O5S and a molecular weight of 386.79 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID30474601
Molecular FormulaC15H12ClFN2O5S
Molecular Weight386.79 g/mol
Exact Mass386.01
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H12ClFN2O5S/c1-18(7-9-10(16)3-2-4-11(9)17)13(20)8-24-15(21)12-5-6-14(25-12)19(22)23/h2-6H,7-8H2,1H3
InChIKeyBCABPDUOZOOQJQ-UHFFFAOYSA-N
XLogP3.26
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818217
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7605061
[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] 1,3-benzodioxole-5-carboxylate
CID 30473677
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18080513
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 75455884
(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate
CID 2613480
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325082
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 30474601) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is BCABPDUOZOOQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O5S/c1-18(7-9-10(16)3-2-4-11(9)17)13(20)8-24-15(21)12-5-6-14(25-12)19(22)23/h2-6H,7-8H2,1H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 386.79 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 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] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 30474601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).