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

C21H17ClN2O6S — CID 19217402

IUPACmethyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN2O6S/c1-12-18(13-4-3-5-14(22)10-13)19(21(26)29-2)20(31-12)23-17(25)11-30-16-8-6-15(7-9-16)24(27)28/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyMXLUXPIEGPHUFC-UHFFFAOYSA-N
MW460.90 g/mol
LogP5.09
Rot. Bonds7

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

methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 19217402) has the molecular formula C21H17ClN2O6S and a molecular weight of 460.90 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID19217402
Molecular FormulaC21H17ClN2O6S
Molecular Weight460.90 g/mol
Exact Mass460.05
IUPAC Namemethyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN2O6S/c1-12-18(13-4-3-5-14(22)10-13)19(21(26)29-2)20(31-12)23-17(25)11-30-16-8-6-15(7-9-16)24(27)28/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyMXLUXPIEGPHUFC-UHFFFAOYSA-N
XLogP5.09
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.90
LogP ≤ 55.09
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-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19199861
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19218561
methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19217972
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3512503
methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19211648
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365
methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4649269
methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19228961

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (CID 19217402) is methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-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-c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is MXLUXPIEGPHUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O6S/c1-12-18(13-4-3-5-14(22)10-13)19(21(26)29-2)20(31-12)23-17(25)11-30-16-8-6-15(7-9-16)24(27)28/h3-10H,11H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 460.90 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19217402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).