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

C21H18FNO3S — CID 19226325

IUPACmethyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H18FNO3S/c1-13-18(15-8-10-16(22)11-9-15)19(21(25)26-2)20(27-13)23-17(24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyQVBBZGPFEBCNAC-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.83
Rot. Bonds5

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

methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate (PubChem CID 19226325) has the molecular formula C21H18FNO3S and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
PubChem CID19226325
Molecular FormulaC21H18FNO3S
Molecular Weight383.44 g/mol
Exact Mass383.10
IUPAC Namemethyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H18FNO3S/c1-13-18(15-8-10-16(22)11-9-15)19(21(25)26-2)20(27-13)23-17(24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyQVBBZGPFEBCNAC-UHFFFAOYSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199917
methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199922
methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19228961
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194480
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801
methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199110

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate (CID 19226325) is methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is QVBBZGPFEBCNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S/c1-13-18(15-8-10-16(22)11-9-15)19(21(25)26-2)20(27-13)23-17(24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19226325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).