methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

C23H22FNO4S — CID 19199922

IUPACmethyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCc1cccc(OCC(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)c1
InChIInChI=1S/C23H22FNO4S/c1-4-15-6-5-7-18(12-15)29-13-19(26)25-22-21(23(27)28-3)20(14(2)30-22)16-8-10-17(24)11-9-16/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyCNPNOAKLBLVNFO-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.23
Rot. Bonds7

About methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19199922) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID19199922
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Namemethyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCc1cccc(OCC(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)c1
InChIInChI=1S/C23H22FNO4S/c1-4-15-6-5-7-18(12-15)29-13-19(26)25-22-21(23(27)28-3)20(14(2)30-22)16-8-10-17(24)11-9-16/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyCNPNOAKLBLVNFO-UHFFFAOYSA-N
XLogP5.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19228961
methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19218561
methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199917
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199895
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19199861
methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228813
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181
methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19227680
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
N-(2,4-difluorophenyl)-2-(3-ethylphenoxy)acetamide
CID 2711335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 19199922) is methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is CCc1cccc(OCC(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)c1.
What is the InChIKey of methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is CNPNOAKLBLVNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-4-15-6-5-7-18(12-15)29-13-19(26)25-22-21(23(27)28-3)20(14(2)30-22)16-8-10-17(24)11-9-16/h5-12H,4,13H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19199922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).