methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate

C21H17FN2O6S — CID 19199861

IUPACmethyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O6S/c1-12-18(13-3-5-14(22)6-4-13)19(21(26)29-2)20(31-12)23-17(25)11-30-16-9-7-15(8-10-16)24(27)28/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyNWQFNKJYGBNBSQ-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.57
Rot. Bonds7

About methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate

methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 19199861) has the molecular formula C21H17FN2O6S and a molecular weight of 444.44 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID19199861
Molecular FormulaC21H17FN2O6S
Molecular Weight444.44 g/mol
Exact Mass444.08
IUPAC Namemethyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O6S/c1-12-18(13-3-5-14(22)6-4-13)19(21(26)29-2)20(31-12)23-17(25)11-30-16-9-7-15(8-10-16)24(27)28/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyNWQFNKJYGBNBSQ-UHFFFAOYSA-N
XLogP4.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217402
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199895
methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19228961
methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199922
methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199917
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
methyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7791397
methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228813
methyl 5-methyl-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198562

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (CID 19199861) is methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is NWQFNKJYGBNBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O6S/c1-12-18(13-3-5-14(22)6-4-13)19(21(26)29-2)20(31-12)23-17(25)11-30-16-9-7-15(8-10-16)24(27)28/h3-10H,11H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19199861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).