methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate

C13H11FN2O4S — CID 60811028

IUPACmethyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O4S/c1-20-13(17)10-3-2-9(14)5-11(10)15-6-8-4-12(16(18)19)21-7-8/h2-5,7,15H,6H2,1H3
InChIKeyKQBIPQRNXJQLQD-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.19
Rot. Bonds5

About methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate

methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate (PubChem CID 60811028) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
PubChem CID60811028
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Namemethyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O4S/c1-20-13(17)10-3-2-9(14)5-11(10)15-6-8-4-12(16(18)19)21-7-8/h2-5,7,15H,6H2,1H3
InChIKeyKQBIPQRNXJQLQD-UHFFFAOYSA-N
XLogP3.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542
methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60810872
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410051
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
methyl 4-fluoro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 43735120
methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
CID 83232628
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 54868582
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate (CID 60811028) is methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate is COC(=O)c1ccc(F)cc1NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The InChIKey is KQBIPQRNXJQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-20-13(17)10-3-2-9(14)5-11(10)15-6-8-4-12(16(18)19)21-7-8/h2-5,7,15H,6H2,1H3.
What are the key properties of methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate?
methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate has a molecular weight of 310.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate is sourced from PubChem (CID 60811028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).